Sulfo-1-triazol (C22H16N4O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=C(C=C2)N)S(=O)(=O)O)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H16N4O9S3/c23-18-7-3-13(9-21(18)38(33,34)35)12-1-4-14(5-2-12)26-24-19-8-6-16-17(22(19)25-26)10-15(36(27,28)29)11-20(16)37(30,31)32/h1-11H,23H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

YTSMYWNOFUYYDF-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-3-sulfophenyl)phenyl]benzo[e]benzotriazole-6,8-disulfonic 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]+	577.015206	227.6
[M+Na]+	598.997148	235.9
[M-H]-	575.000654	230.5
[M+NH4]+	594.041753	228.4
[M+K]+	614.971088	229.2
[M+H-H2O]+	559.005190	222.5
[M+HCOO]-	621.006131	227.1
[M+CH3COO]-	635.021781	241.6
[M+Na-2H]-	596.982596	238.4
[M]+	576.00738142	233.0
[M]-	576.00847858	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.015206

227.6

[M+Na]+

598.997148

235.9

[M-H]-

575.000654

230.5

[M+NH4]+

594.041753

228.4

[M+K]+

614.971088

229.2

[M+H-H2O]+

559.005190

222.5

[M+HCOO]-

621.006131

227.1

[M+CH3COO]-

635.021781

241.6

[M+Na-2H]-

596.982596

238.4

[M]+

576.00738142

233.0

[M]-

576.00847858

233.0

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

Sulfo-1-triazol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe