PubChemLite - Dtxsid60887359 (C22H15Cl2N7O10S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1S(=O)(=O)O)NC(=O)C2=CC(=NN=C2Cl)Cl)N3C(=O)C(C(=N3)C(=O)O)N=NC4=CC=CC=C4S(=O)(=O)O

InChI

InChI=1S/C22H15Cl2N7O10S2/c1-9-13(6-10(7-15(9)43(39,40)41)25-20(32)11-8-16(23)27-29-19(11)24)31-21(33)17(18(30-31)22(34)35)28-26-12-4-2-3-5-14(12)42(36,37)38/h2-8,17H,1H3,(H,25,32)(H,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

ZRDUNOGZJOMOGI-UHFFFAOYSA-N

Compound name

1-[5-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methyl-3-sulfophenyl]-5-oxo-4-[(2-sulfophenyl)diazenyl]-4H-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]+	671.97718	235.8
[M+Na]+	693.95912	241.6
[M-H]-	669.96262	244.0
[M+NH4]+	689.00372	232.2
[M+K]+	709.93306	238.0
[M+H-H2O]+	653.96716	229.2
[M+HCOO]-	715.96810	234.6
[M+CH3COO]-	729.98375	265.7
[M+Na-2H]-	691.94457	215.0
[M]+	670.96935	245.2
[M]-	670.97045	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.97718

235.8

[M+Na]+

693.95912

241.6

[M-H]-

669.96262

244.0

[M+NH4]+

689.00372

232.2

[M+K]+

709.93306

238.0

[M+H-H2O]+

653.96716

229.2

[M+HCOO]-

715.96810

234.6

[M+CH3COO]-

729.98375

265.7

[M+Na-2H]-

691.94457

215.0

[M]+

670.96935

245.2

[M]-

670.97045

245.2

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

Dtxsid60887359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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