CID 3075979

129521-39-7

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₂S

SMILES

CN1C(=NC(=N1)C2=CC=CC=C2)S(=O)(=O)C

InChI

InChI=1S/C10H11N3O2S/c1-13-10(16(2,14)15)11-9(12-13)8-6-4-3-5-7-8/h3-7H,1-2H3

InChIKey

MGYCYMZLGNXUGK-UHFFFAOYSA-N

Compound name

1-methyl-5-methylsulfonyl-3-phenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.0572 Da
Monoisotopic Mass: 1.2
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]+	238.06448	151.8
[M+Na]+	260.04642	164.8
[M+NH4]+	255.09102	158.7
[M+K]+	276.02036	159.4
[M-H]-	236.04992	152.8
[M+Na-2H]-	258.03187	158.5
[M]+	237.05665	154.3
[M]-	237.05775	154.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.