PubChemLite - 2-naphthalenesulfonic acid, 5-[[4-(acetylamino)-2-sulfophenyl]azo]-6-amino-4-hydroxy- (C18H16N4O8S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)

InChIKey

IJPUPVHRAZCFRI-UHFFFAOYSA-N

Compound name

5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-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]+	481.04823	201.9
[M+Na]+	503.03017	207.0
[M-H]-	479.03367	206.3
[M+NH4]+	498.07477	207.8
[M+K]+	519.00411	202.6
[M+H-H2O]+	463.03821	193.4
[M+HCOO]-	525.03915	213.0
[M+CH3COO]-	539.05480	239.8
[M+Na-2H]-	501.01562	209.6
[M]+	480.04040	205.5
[M]-	480.04150	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.04823

201.9

[M+Na]+

503.03017

207.0

[M-H]-

479.03367

206.3

[M+NH4]+

498.07477

207.8

[M+K]+

519.00411

202.6

[M+H-H2O]+

463.03821

193.4

[M+HCOO]-

525.03915

213.0

[M+CH3COO]-

539.05480

239.8

[M+Na-2H]-

501.01562

209.6

[M]+

480.04040

205.5

[M]-

480.04150

205.5

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

2-naphthalenesulfonic acid, 5-[[4-(acetylamino)-2-sulfophenyl]azo]-6-amino-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe