83721-57-7 (C16H12N4O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)N

InChI

InChI=1S/C16H12N4O9S2/c17-11-3-1-8-5-10(30(24,25)26)7-13(21)15(8)16(11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)

InChIKey

VCCBSXQXECFSJO-UHFFFAOYSA-N

Compound name

6-amino-4-hydroxy-5-[(4-nitro-2-sulfophenyl)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]+	469.011856	192.6
[M+Na]+	490.993798	196.4
[M-H]-	466.997304	197.0
[M+NH4]+	486.038403	197.9
[M+K]+	506.967738	187.7
[M+H-H2O]+	451.001840	188.1
[M+HCOO]-	513.002781	204.7
[M+CH3COO]-	527.018431	226.3
[M+Na-2H]-	488.979246	204.9
[M]+	468.00403142	193.3
[M]-	468.00512858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.011856

192.6

[M+Na]+

490.993798

196.4

[M-H]-

466.997304

197.0

[M+NH4]+

486.038403

197.9

[M+K]+

506.967738

187.7

[M+H-H2O]+

451.001840

188.1

[M+HCOO]-

513.002781

204.7

[M+CH3COO]-

527.018431

226.3

[M+Na-2H]-

488.979246

204.9

[M]+

468.00403142

193.3

[M]-

468.00512858

193.3

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

83721-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe