CID 893158

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

Structural Information

Molecular Formula
C10H11N3S
SMILES
CC1=CC=CC=C1C2=NNC(=S)N2C
InChI
InChI=1S/C10H11N3S/c1-7-5-3-4-6-8(7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKey
FRSXXJAMKPUGFF-UHFFFAOYSA-N
Compound name
4-methyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

205.06737 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 144.8
[M+Na]+ 228.05659 158.9
[M+NH4]+ 223.10119 153.0
[M+K]+ 244.03053 151.8
[M-H]- 204.06009 147.1
[M+Na-2H]- 226.04204 151.7
[M]+ 205.06682 147.9
[M]- 205.06792 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe