PubChemLite - Einecs 280-334-3 (C19H14ClN5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C=NC3=C(C=CC(=C3)S(=O)(=O)N)O)O

InChI

InChI=1S/C19H14ClN5O6S/c20-15-8-13(25(28)29)2-4-16(15)24-23-12-1-5-18(26)11(7-12)10-22-17-9-14(32(21,30)31)3-6-19(17)27/h1-10,26-27H,(H2,21,30,31)

InChIKey

HEJGGBPMLSCQAR-UHFFFAOYSA-N

Compound name

3-[[5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-hydroxybenzenesulfonamide

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]+	476.04262	205.2
[M+Na]+	498.02456	210.6
[M-H]-	474.02806	215.7
[M+NH4]+	493.06916	211.8
[M+K]+	513.99850	201.1
[M+H-H2O]+	458.03260	199.8
[M+HCOO]-	520.03354	224.1
[M+CH3COO]-	534.04919	235.0
[M+Na-2H]-	496.01001	212.1
[M]+	475.03479	207.9
[M]-	475.03589	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.04262

205.2

[M+Na]+

498.02456

210.6

[M-H]-

474.02806

215.7

[M+NH4]+

493.06916

211.8

[M+K]+

513.99850

201.1

[M+H-H2O]+

458.03260

199.8

[M+HCOO]-

520.03354

224.1

[M+CH3COO]-

534.04919

235.0

[M+Na-2H]-

496.01001

212.1

[M]+

475.03479

207.9

[M]-

475.03589

207.9

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

Einecs 280-334-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe