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]+	429.086316	192.9
[M+Na]+	451.068258	197.5
[M-H]-	427.071764	202.6
[M+NH4]+	446.112863	200.2
[M+K]+	467.042198	188.8
[M+H-H2O]+	411.076300	186.7
[M+HCOO]-	473.077241	214.5
[M+CH3COO]-	487.092891	224.8
[M+Na-2H]-	449.053706	200.9
[M]+	428.07849142	193.4
[M]-	428.07958858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.086316

192.9

[M+Na]+

451.068258

197.5

[M-H]-

427.071764

202.6

[M+NH4]+

446.112863

200.2

[M+K]+

467.042198

188.8

[M+H-H2O]+

411.076300

186.7

[M+HCOO]-

473.077241

214.5

[M+CH3COO]-

487.092891

224.8

[M+Na-2H]-

449.053706

200.9

[M]+

428.07849142

193.4

[M]-

428.07958858

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