PubChemLite - 25317-07-1 (C22H17N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N

InChI

InChI=1S/C22H17N3O6S2/c23-17-11-10-14-12-16(33(29,30)31)13-19(26)21(14)22(17)25-24-18-8-4-5-9-20(18)32(27,28)15-6-2-1-3-7-15/h1-13,26H,23H2,(H,29,30,31)

InChIKey

MAUHYLITSXECQK-UHFFFAOYSA-N

Compound name

6-amino-5-[[2-(benzenesulfonyl)phenyl]diazenyl]-4-hydroxynaphthalene-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]+	484.06316	208.5
[M+Na]+	506.04510	215.5
[M-H]-	482.04860	217.4
[M+NH4]+	501.08970	215.4
[M+K]+	522.01904	209.2
[M+H-H2O]+	466.05314	199.0
[M+HCOO]-	528.05408	221.3
[M+CH3COO]-	542.06973	238.1
[M+Na-2H]-	504.03055	216.8
[M]+	483.05533	211.8
[M]-	483.05643	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.06316

208.5

[M+Na]+

506.04510

215.5

[M-H]-

482.04860

217.4

[M+NH4]+

501.08970

215.4

[M+K]+

522.01904

209.2

[M+H-H2O]+

466.05314

199.0

[M+HCOO]-

528.05408

221.3

[M+CH3COO]-

542.06973

238.1

[M+Na-2H]-

504.03055

216.8

[M]+

483.05533

211.8

[M]-

483.05643

211.8

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

25317-07-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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