PubChemLite - Dtxsid10890272 (C25H15Cl2N7O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)N=C(C(=N5)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H15Cl2N7O10S2/c26-21-22(27)30-17-9-11(1-7-15(17)29-21)23(35)28-12-2-8-16(18(10-12)46(42,43)44)31-32-19-20(25(37)38)33-34(24(19)36)13-3-5-14(6-4-13)45(39,40)41/h1-10,19H,(H,28,35)(H,37,38)(H,39,40,41)(H,42,43,44)

InChIKey

XPMCSBXWRORMSP-UHFFFAOYSA-N

Compound name

4-[[4-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-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]+	707.97718	207.2
[M+Na]+	729.95912	218.2
[M-H]-	705.96262	205.3
[M+NH4]+	725.00372	211.3
[M+K]+	745.93306	204.9
[M+H-H2O]+	689.96716	234.0
[M+HCOO]-	751.96810	213.5
[M+CH3COO]-	765.98375	272.0
[M+Na-2H]-	727.94457	220.1
[M]+	706.96935	237.1
[M]-	706.97045	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.97718

207.2

[M+Na]+

729.95912

218.2

[M-H]-

705.96262

205.3

[M+NH4]+

725.00372

211.3

[M+K]+

745.93306

204.9

[M+H-H2O]+

689.96716

234.0

[M+HCOO]-

751.96810

213.5

[M+CH3COO]-

765.98375

272.0

[M+Na-2H]-

727.94457

220.1

[M]+

706.96935

237.1

[M]-

706.97045

237.1

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

Dtxsid10890272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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