CID 3505424

13578-51-3

Structural Information

Molecular Formula

C₉H₉N₃O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2

InChI

InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3

InChIKey

GFWABQNSSIQCLB-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 223.04155 Da
Monoisotopic Mass: 1.6
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]+	224.04883	147.0
[M+Na]+	246.03077	159.9
[M+NH4]+	241.07537	154.0
[M+K]+	262.00471	154.5
[M-H]-	222.03427	147.9
[M+Na-2H]-	244.01622	154.2
[M]+	223.04100	149.5
[M]-	223.04210	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe