CID 3088015

116850-71-6

Structural Information

Molecular Formula

C₁₁H₁₃N₃OS

SMILES

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

InChI

InChI=1S/C11H13N3OS/c1-8-4-6-9(7-5-8)10-12-13-11(14(10)2)16(3)15/h4-7H,1-3H3

InChIKey

ITHHMPLHGBBWAA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 235.07793 Da
Monoisotopic Mass: 0.9
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]+	236.08521	150.2
[M+Na]+	258.06715	161.6
[M-H]-	234.07065	154.5
[M+NH4]+	253.11175	167.1
[M+K]+	274.04109	157.7
[M+H-H2O]+	218.07519	142.6
[M+HCOO]-	280.07613	166.9
[M+CH3COO]-	294.09178	190.4
[M+Na-2H]-	256.05260	150.6
[M]+	235.07738	154.3
[M]-	235.07848	154.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.