PubChemLite - Dtxsid201361728 (C16H13N3O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2C=C1N)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C16H13N3O10S3/c17-9-1-3-11-8(5-9)6-14(32(27,28)29)15(16(11)20)19-18-12-7-10(30(21,22)23)2-4-13(12)31(24,25)26/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

PLDDEHCUVORBIV-UHFFFAOYSA-N

Compound name

2-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]benzene-1,4-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]+	503.98360	205.4
[M+Na]+	525.96554	209.7
[M-H]-	501.96904	206.6
[M+NH4]+	521.01014	209.0
[M+K]+	541.93948	203.5
[M+H-H2O]+	485.97358	197.6
[M+HCOO]-	547.97452	209.1
[M+CH3COO]-	561.99017	235.2
[M+Na-2H]-	523.95099	217.1
[M]+	502.97577	208.2
[M]-	502.97687	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.98360

205.4

[M+Na]+

525.96554

209.7

[M-H]-

501.96904

206.6

[M+NH4]+

521.01014

209.0

[M+K]+

541.93948

203.5

[M+H-H2O]+

485.97358

197.6

[M+HCOO]-

547.97452

209.1

[M+CH3COO]-

561.99017

235.2

[M+Na-2H]-

523.95099

217.1

[M]+

502.97577

208.2

[M]-

502.97687

208.2

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

Dtxsid201361728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe