CID 817656

116850-70-5

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CC1=CC=C(C=C1)C2=NN=C(N2C)SC

InChI

InChI=1S/C11H13N3S/c1-8-4-6-9(7-5-8)10-12-13-11(15-3)14(10)2/h4-7H,1-3H3

InChIKey

OJESHGGRADIJFS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.08302 Da
Monoisotopic Mass: 2.3
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]+	220.09030	146.9
[M+Na]+	242.07224	158.6
[M-H]-	218.07574	151.0
[M+NH4]+	237.11684	164.7
[M+K]+	258.04618	154.3
[M+H-H2O]+	202.08028	139.2
[M+HCOO]-	264.08122	164.2
[M+CH3COO]-	278.09687	160.3
[M+Na-2H]-	240.05769	148.2
[M]+	219.08247	150.8
[M]-	219.08357	150.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.