CID 3088016

116850-72-7

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

CC1=CC=C(C=C1)C2=NN=C(N2C)S(=O)(=O)C

InChI

InChI=1S/C11H13N3O2S/c1-8-4-6-9(7-5-8)10-12-13-11(14(10)2)17(3,15)16/h4-7H,1-3H3

InChIKey

HMOUVELVVNRYEL-UHFFFAOYSA-N

Compound name

4-methyl-3-(4-methylphenyl)-5-methylsulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.07285 Da
Monoisotopic Mass: 1.0
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]+	252.08013	155.3
[M+Na]+	274.06207	167.3
[M-H]-	250.06557	159.8
[M+NH4]+	269.10667	171.5
[M+K]+	290.03601	163.3
[M+H-H2O]+	234.07011	148.0
[M+HCOO]-	296.07105	171.8
[M+CH3COO]-	310.08670	191.2
[M+Na-2H]-	272.04752	157.5
[M]+	251.07230	160.1
[M]-	251.07340	160.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.