PubChemLite - Benzenesulfonic acid, 4-(4,5-dihydro-4-(5-(5-hydroxy-3-methyl-1-(4-sulfophenyl)-1h-pyrazol-4-yl)-2,4-pentadienylidene)-3-methyl-5-oxo-1h-pyrazol-1-yl)- (C25H22N4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)/C=C/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C

InChI

InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,26H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4+,23-7-

InChIKey

TZTOFZIBLYUIGG-GSLHRLMQSA-N

Compound name

4-[5-methyl-4-[(1E,3E,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic 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]+	571.09518	236.2
[M+Na]+	593.07712	244.8
[M-H]-	569.08062	242.0
[M+NH4]+	588.12172	237.2
[M+K]+	609.05106	236.1
[M+H-H2O]+	553.08516	230.2
[M+HCOO]-	615.08610	240.2
[M+CH3COO]-	629.10175	238.9
[M+Na-2H]-	591.06257	232.0
[M]+	570.08735	240.5
[M]-	570.08845	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.09518

236.2

[M+Na]+

593.07712

244.8

[M-H]-

569.08062

242.0

[M+NH4]+

588.12172

237.2

[M+K]+

609.05106

236.1

[M+H-H2O]+

553.08516

230.2

[M+HCOO]-

615.08610

240.2

[M+CH3COO]-

629.10175

238.9

[M+Na-2H]-

591.06257

232.0

[M]+

570.08735

240.5

[M]-

570.08845

240.5

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

Benzenesulfonic acid, 4-(4,5-dihydro-4-(5-(5-hydroxy-3-methyl-1-(4-sulfophenyl)-1h-pyrazol-4-yl)-2,4-pentadienylidene)-3-methyl-5-oxo-1h-pyrazol-1-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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