PubChemLite - 2-naphthalenecarboxylic acid, 4-[(4-chloro-3-sulfophenyl)azo]-3-hydroxy- (C17H11ClN2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC(=C(C=C3)Cl)S(=O)(=O)O)O)C(=O)O

InChI

InChI=1S/C17H11ClN2O6S/c18-13-6-5-10(8-14(13)27(24,25)26)19-20-15-11-4-2-1-3-9(11)7-12(16(15)21)17(22)23/h1-8,21H,(H,22,23)(H,24,25,26)

InChIKey

RVFIOAXBXFMIQE-UHFFFAOYSA-N

Compound name

4-[(4-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic 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]+	407.00990	185.0
[M+Na]+	428.99184	194.3
[M-H]-	404.99534	192.3
[M+NH4]+	424.03644	196.8
[M+K]+	444.96578	189.3
[M+H-H2O]+	388.99988	178.5
[M+HCOO]-	451.00082	198.2
[M+CH3COO]-	465.01647	220.8
[M+Na-2H]-	426.97729	190.4
[M]+	406.00207	191.9
[M]-	406.00317	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.00990

185.0

[M+Na]+

428.99184

194.3

[M-H]-

404.99534

192.3

[M+NH4]+

424.03644

196.8

[M+K]+

444.96578

189.3

[M+H-H2O]+

388.99988

178.5

[M+HCOO]-

451.00082

198.2

[M+CH3COO]-

465.01647

220.8

[M+Na-2H]-

426.97729

190.4

[M]+

406.00207

191.9

[M]-

406.00317

191.9

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

2-naphthalenecarboxylic acid, 4-[(4-chloro-3-sulfophenyl)azo]-3-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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