PubChemLite - Einecs 301-445-6 (C18H12N6O10S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)S(=O)(=O)O

InChI

InChI=1S/C18H12N6O10S/c25-16-8-17(26)13(7-12(16)20-19-9-1-3-11(4-2-9)35(32,33)34)21-22-14-5-10(23(28)29)6-15(18(14)27)24(30)31/h1-8,25-27H,(H,32,33,34)

InChIKey

KURKFVSQCISCGG-UHFFFAOYSA-N

Compound name

4-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]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]+	505.04085	201.2
[M+Na]+	527.02279	202.0
[M-H]-	503.02629	210.2
[M+NH4]+	522.06739	203.0
[M+K]+	542.99673	191.5
[M+H-H2O]+	487.03083	197.5
[M+HCOO]-	549.03177	223.2
[M+CH3COO]-	563.04742	233.1
[M+Na-2H]-	525.00824	213.8
[M]+	504.03302	199.9
[M]-	504.03412	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.04085

201.2

[M+Na]+

527.02279

202.0

[M-H]-

503.02629

210.2

[M+NH4]+

522.06739

203.0

[M+K]+

542.99673

191.5

[M+H-H2O]+

487.03083

197.5

[M+HCOO]-

549.03177

223.2

[M+CH3COO]-

563.04742

233.1

[M+Na-2H]-

525.00824

213.8

[M]+

504.03302

199.9

[M]-

504.03412

199.9

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

Einecs 301-445-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe