PubChemLite - 85765-41-9 (C16H18N4O10S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=C(C(=C1)N)S(=O)(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C16H18N4O10S3/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29)

InChIKey

QTBVKOOJIOBHNV-UHFFFAOYSA-N

Compound name

4-acetamido-2-amino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic 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]+	523.02578	212.6
[M+Na]+	545.00772	214.3
[M-H]-	521.01122	214.8
[M+NH4]+	540.05232	215.0
[M+K]+	560.98166	208.5
[M+H-H2O]+	505.01576	202.7
[M+HCOO]-	567.01670	219.1
[M+CH3COO]-	581.03235	242.2
[M+Na-2H]-	542.99317	221.8
[M]+	522.01795	216.0
[M]-	522.01905	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.02578

212.6

[M+Na]+

545.00772

214.3

[M-H]-

521.01122

214.8

[M+NH4]+

540.05232

215.0

[M+K]+

560.98166

208.5

[M+H-H2O]+

505.01576

202.7

[M+HCOO]-

567.01670

219.1

[M+CH3COO]-

581.03235

242.2

[M+Na-2H]-

542.99317

221.8

[M]+

522.01795

216.0

[M]-

522.01905

216.0

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

85765-41-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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