PubChemLite - Einecs 253-944-2 (C19H16N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)O)N=NC2=CC=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C19H16N4O6S/c1-12-10-15(24)6-8-17(12)22-21-14-4-2-13(3-5-14)20-18-9-7-16(30(27,28)29)11-19(18)23(25)26/h2-11,20,24H,1H3,(H,27,28,29)

InChIKey

LMWVIMOPAMZMLR-UHFFFAOYSA-N

Compound name

4-[4-[(4-hydroxy-2-methylphenyl)diazenyl]anilino]-3-nitrobenzenesulfonic 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]+	429.08632	192.9
[M+Na]+	451.06826	197.5
[M-H]-	427.07176	202.6
[M+NH4]+	446.11286	200.2
[M+K]+	467.04220	188.8
[M+H-H2O]+	411.07630	186.7
[M+HCOO]-	473.07724	214.5
[M+CH3COO]-	487.09289	224.8
[M+Na-2H]-	449.05371	200.9
[M]+	428.07849	193.4
[M]-	428.07959	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.08632

192.9

[M+Na]+

451.06826

197.5

[M-H]-

427.07176

202.6

[M+NH4]+

446.11286

200.2

[M+K]+

467.04220

188.8

[M+H-H2O]+

411.07630

186.7

[M+HCOO]-

473.07724

214.5

[M+CH3COO]-

487.09289

224.8

[M+Na-2H]-

449.05371

200.9

[M]+

428.07849

193.4

[M]-

428.07959

193.4

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

Einecs 253-944-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe