PubChemLite - Einecs 269-197-0 (C20H19N3O11S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)

InChIKey

WUUGKDUMIQMLDN-UHFFFAOYSA-N

Compound name

7-acetamido-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]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]+	574.02548	221.9
[M+Na]+	596.00742	223.5
[M-H]-	572.01092	223.8
[M+NH4]+	591.05202	223.1
[M+K]+	611.98136	218.8
[M+H-H2O]+	556.01546	213.1
[M+HCOO]-	618.01640	225.9
[M+CH3COO]-	632.03205	248.4
[M+Na-2H]-	593.99287	234.3
[M]+	573.01765	227.9
[M]-	573.01875	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.02548

221.9

[M+Na]+

596.00742

223.5

[M-H]-

572.01092

223.8

[M+NH4]+

591.05202

223.1

[M+K]+

611.98136

218.8

[M+H-H2O]+

556.01546

213.1

[M+HCOO]-

618.01640

225.9

[M+CH3COO]-

632.03205

248.4

[M+Na-2H]-

593.99287

234.3

[M]+

573.01765

227.9

[M]-

573.01875

227.9

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

Einecs 269-197-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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