PubChemLite - Acid red 337 free acid (C17H12F3N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(F)(F)F)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N

InChI

InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)

InChIKey

DIAXRUOBYBLEJE-UHFFFAOYSA-N

Compound name

6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-sulfonic 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]+	412.05733	187.7
[M+Na]+	434.03927	196.9
[M-H]-	410.04277	191.4
[M+NH4]+	429.08387	198.5
[M+K]+	450.01321	191.3
[M+H-H2O]+	394.04731	177.1
[M+HCOO]-	456.04825	202.6
[M+CH3COO]-	470.06390	227.2
[M+Na-2H]-	432.02472	193.2
[M]+	411.04950	186.9
[M]-	411.05060	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.05733

187.7

[M+Na]+

434.03927

196.9

[M-H]-

410.04277

191.4

[M+NH4]+

429.08387

198.5

[M+K]+

450.01321

191.3

[M+H-H2O]+

394.04731

177.1

[M+HCOO]-

456.04825

202.6

[M+CH3COO]-

470.06390

227.2

[M+Na-2H]-

432.02472

193.2

[M]+

411.04950

186.9

[M]-

411.05060

186.9

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

Acid red 337 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe