PubChemLite - 125274-26-2 (C18H17N3O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C3C=CC(=CC3=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C18H17N3O9S3/c19-17-7-8-18(15-6-5-14(11-16(15)17)32(24,25)26)21-20-12-1-3-13(4-2-12)31(22,23)10-9-30-33(27,28)29/h1-8,11H,9-10,19H2,(H,24,25,26)(H,27,28,29)

InChIKey

ZQGDUWHSISDUNK-UHFFFAOYSA-N

Compound name

8-amino-5-[[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]+	516.01998	212.8
[M+Na]+	538.00192	216.9
[M-H]-	514.00542	216.1
[M+NH4]+	533.04652	217.3
[M+K]+	553.97586	210.7
[M+H-H2O]+	498.00996	204.1
[M+HCOO]-	560.01090	218.9
[M+CH3COO]-	574.02655	238.8
[M+Na-2H]-	535.98737	224.5
[M]+	515.01215	217.4
[M]-	515.01325	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.01998

212.8

[M+Na]+

538.00192

216.9

[M-H]-

514.00542

216.1

[M+NH4]+

533.04652

217.3

[M+K]+

553.97586

210.7

[M+H-H2O]+

498.00996

204.1

[M+HCOO]-

560.01090

218.9

[M+CH3COO]-

574.02655

238.8

[M+Na-2H]-

535.98737

224.5

[M]+

515.01215

217.4

[M]-

515.01325

217.4

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

125274-26-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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