PubChemLite - 18037-63-3 (C20H18N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N=NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)OC)O

InChI

InChI=1S/C20H18N4O5S/c1-13-10-15(7-9-19(13)25)23-24-18-8-6-16(12-20(18)29-2)22-21-14-4-3-5-17(11-14)30(26,27)28/h3-12,25H,1-2H3,(H,26,27,28)

InChIKey

MJYASUMWLWDELT-UHFFFAOYSA-N

Compound name

3-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]-3-methoxyphenyl]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]+	427.10708	198.2
[M+Na]+	449.08902	205.6
[M-H]-	425.09252	211.0
[M+NH4]+	444.13362	208.2
[M+K]+	465.06296	202.1
[M+H-H2O]+	409.09706	187.1
[M+HCOO]-	471.09800	223.3
[M+CH3COO]-	485.11365	237.7
[M+Na-2H]-	447.07447	204.3
[M]+	426.09925	204.8
[M]-	426.10035	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10708

198.2

[M+Na]+

449.08902

205.6

[M-H]-

425.09252

211.0

[M+NH4]+

444.13362

208.2

[M+K]+

465.06296

202.1

[M+H-H2O]+

409.09706

187.1

[M+HCOO]-

471.09800

223.3

[M+CH3COO]-

485.11365

237.7

[M+Na-2H]-

447.07447

204.3

[M]+

426.09925

204.8

[M]-

426.10035

204.8

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

18037-63-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe