PubChemLite - 2,7-naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-(2-(2-methoxyphenyl)diazenyl)-, sodium salt (1:2) (C19H17N3O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3OC)S(=O)(=O)O

InChI

InChI=1S/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)

InChIKey

GWWYFEYLWLUZFT-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic 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]+	496.04790	205.8
[M+Na]+	518.02984	210.9
[M-H]-	494.03334	210.7
[M+NH4]+	513.07444	211.6
[M+K]+	534.00378	207.5
[M+H-H2O]+	478.03788	197.2
[M+HCOO]-	540.03882	216.6
[M+CH3COO]-	554.05447	239.7
[M+Na-2H]-	516.01529	213.6
[M]+	495.04007	212.8
[M]-	495.04117	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.04790

205.8

[M+Na]+

518.02984

210.9

[M-H]-

494.03334

210.7

[M+NH4]+

513.07444

211.6

[M+K]+

534.00378

207.5

[M+H-H2O]+

478.03788

197.2

[M+HCOO]-

540.03882

216.6

[M+CH3COO]-

554.05447

239.7

[M+Na-2H]-

516.01529

213.6

[M]+

495.04007

212.8

[M]-

495.04117

212.8

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

2,7-naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-(2-(2-methoxyphenyl)diazenyl)-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe