PubChemLite - Einecs 288-953-0 (C18H16N2O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C18H16N2O13S4/c21-18-15-6-5-14(35(24,25)26)9-11(15)10-16(36(27,28)29)17(18)20-19-12-1-3-13(4-2-12)34(22,23)8-7-33-37(30,31)32/h1-6,9-10,21H,7-8H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

YDXBPCWXIOUNNN-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]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]+	596.96083	228.7
[M+Na]+	618.94277	229.1
[M-H]-	594.94627	227.1
[M+NH4]+	613.98737	227.5
[M+K]+	634.91671	222.3
[M+H-H2O]+	578.95081	220.4
[M+HCOO]-	640.95175	225.8
[M+CH3COO]-	654.96740	243.9
[M+Na-2H]-	616.92822	245.6
[M]+	595.95300	232.1
[M]-	595.95410	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.96083

228.7

[M+Na]+

618.94277

229.1

[M-H]-

594.94627

227.1

[M+NH4]+

613.98737

227.5

[M+K]+

634.91671

222.3

[M+H-H2O]+

578.95081

220.4

[M+HCOO]-

640.95175

225.8

[M+CH3COO]-

654.96740

243.9

[M+Na-2H]-

616.92822

245.6

[M]+

595.95300

232.1

[M]-

595.95410

232.1

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

Einecs 288-953-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe