CID 6409780

26725-50-8

Structural Information

Molecular Formula

C₆H₅N₃O₃S

SMILES

C1=CC2=NNN=C2C(=C1)S(=O)(=O)O

InChI

InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)

InChIKey

WVKWKEWFTVEVCF-UHFFFAOYSA-N

Compound name

2H-benzotriazole-4-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 921
Patents: 199.00516 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

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]+	200.012436	138.0
[M+Na]+	221.994378	150.3
[M-H]-	197.997884	137.5
[M+NH4]+	217.038983	155.6
[M+K]+	237.968318	146.2
[M+H-H2O]+	182.002420	132.4
[M+HCOO]-	244.003361	153.1
[M+CH3COO]-	258.019011	172.6
[M+Na-2H]-	219.979826	145.1
[M]+	199.00461142	140.8
[M]-	199.00570858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe