CID 829349

384847-90-9

Structural Information

Molecular Formula

C₁₁H₁₃N₃S

SMILES

CC1=C(C(=CC=C1)N2C(=NNC2=S)C)C

InChI

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

InChIKey

GTAKZNPTPMSKQI-UHFFFAOYSA-N

Compound name

4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
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	149.8
[M+Na]+	242.07224	164.1
[M+NH4]+	237.11684	157.8
[M+K]+	258.04618	156.9
[M-H]-	218.07574	152.2
[M+Na-2H]-	240.05769	156.2
[M]+	219.08247	153.0
[M]-	219.08357	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe