PubChemLite - 63147-42-2 (C22H17N5O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O

InChI

InChI=1S/C22H17N5O7S2/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)

InChIKey

WGIIJSJDWAQMMF-UHFFFAOYSA-N

Compound name

7-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]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]+	528.06423	215.4
[M+Na]+	550.04617	221.2
[M-H]-	526.04967	225.2
[M+NH4]+	545.09077	220.2
[M+K]+	566.02011	216.3
[M+H-H2O]+	510.05421	204.8
[M+HCOO]-	572.05515	231.3
[M+CH3COO]-	586.07080	253.3
[M+Na-2H]-	548.03162	226.2
[M]+	527.05640	219.7
[M]-	527.05750	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06423

215.4

[M+Na]+

550.04617

221.2

[M-H]-

526.04967

225.2

[M+NH4]+

545.09077

220.2

[M+K]+

566.02011

216.3

[M+H-H2O]+

510.05421

204.8

[M+HCOO]-

572.05515

231.3

[M+CH3COO]-

586.07080

253.3

[M+Na-2H]-

548.03162

226.2

[M]+

527.05640

219.7

[M]-

527.05750

219.7

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

63147-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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