PubChemLite - 1h-pyrazole-3-carboxylic acid, 4-(5-(3-carboxy-5-hydroxy-1-(4-sulfophenyl)-1h-pyrazol-4-yl)-2,4-pentadienylidene)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, dipotassium salt (C25H18N4O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)/C=C/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)/b3-1+,4-2+,19-5-

InChIKey

QKWLWTCFYLNAHC-QDYAEATFSA-N

Compound name

(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	631.04353	237.8
[M+Na]+	653.02547	241.8
[M-H]-	629.02897	240.8
[M+NH4]+	648.07007	233.6
[M+K]+	668.99941	236.4
[M+H-H2O]+	613.03351	232.8
[M+HCOO]-	675.03445	237.7
[M+CH3COO]-	689.05010	246.2
[M+Na-2H]-	651.01092	212.0
[M]+	630.03570	229.4
[M]-	630.03680	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.04353

237.8

[M+Na]+

653.02547

241.8

[M-H]-

629.02897

240.8

[M+NH4]+

648.07007

233.6

[M+K]+

668.99941

236.4

[M+H-H2O]+

613.03351

232.8

[M+HCOO]-

675.03445

237.7

[M+CH3COO]-

689.05010

246.2

[M+Na-2H]-

651.01092

212.0

[M]+

630.03570

229.4

[M]-

630.03680

229.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-pyrazole-3-carboxylic acid, 4-(5-(3-carboxy-5-hydroxy-1-(4-sulfophenyl)-1h-pyrazol-4-yl)-2,4-pentadienylidene)-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, dipotassium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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