PubChemLite - 27757-95-5 (C18H13ClN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O

InChI

InChI=1S/C18H13ClN2O6S/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)

InChIKey

BZRQQRFJGITEMV-UHFFFAOYSA-N

Compound name

4-[(4-chloro-5-methyl-2-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]+	421.02556	189.7
[M+Na]+	443.00750	199.2
[M-H]-	419.01100	197.1
[M+NH4]+	438.05210	201.1
[M+K]+	458.98144	194.2
[M+H-H2O]+	403.01554	183.2
[M+HCOO]-	465.01648	202.4
[M+CH3COO]-	479.03213	225.1
[M+Na-2H]-	440.99295	193.9
[M]+	420.01773	197.4
[M]-	420.01883	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.02556

189.7

[M+Na]+

443.00750

199.2

[M-H]-

419.01100

197.1

[M+NH4]+

438.05210

201.1

[M+K]+

458.98144

194.2

[M+H-H2O]+

403.01554

183.2

[M+HCOO]-

465.01648

202.4

[M+CH3COO]-

479.03213

225.1

[M+Na-2H]-

440.99295

193.9

[M]+

420.01773

197.4

[M]-

420.01883

197.4

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

27757-95-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe