PubChemLite - 119-72-2 (C14H12N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+

InChIKey

GHBWBMDGBCKAQU-OWOJBTEDSA-N

Compound name

5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]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]+	401.01078	182.8
[M+Na]+	422.99272	187.7
[M-H]-	398.99622	185.7
[M+NH4]+	418.03732	190.3
[M+K]+	438.96666	176.9
[M+H-H2O]+	383.00076	179.4
[M+HCOO]-	445.00170	192.9
[M+CH3COO]-	459.01735	204.4
[M+Na-2H]-	420.97817	189.5
[M]+	400.00295	181.5
[M]-	400.00405	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.01078

182.8

[M+Na]+

422.99272

187.7

[M-H]-

398.99622

185.7

[M+NH4]+

418.03732

190.3

[M+K]+

438.96666

176.9

[M+H-H2O]+

383.00076

179.4

[M+HCOO]-

445.00170

192.9

[M+CH3COO]-

459.01735

204.4

[M+Na-2H]-

420.97817

189.5

[M]+

400.00295

181.5

[M]-

400.00405

181.5

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

119-72-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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