CID 1778809

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

Structural Information

Molecular Formula
C10H11N3S
SMILES
CC1=CC(=CC=C1)N2C(=NNC2=S)C
InChI
InChI=1S/C10H11N3S/c1-7-4-3-5-9(6-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
InChIKey
WVNDBFTYKJCBNR-UHFFFAOYSA-N
Compound name
3-methyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

205.06737 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 142.8
[M+Na]+ 228.05659 154.8
[M-H]- 204.06009 145.7
[M+NH4]+ 223.10119 160.4
[M+K]+ 244.03053 149.2
[M+H-H2O]+ 188.06463 135.7
[M+HCOO]- 250.06557 159.2
[M+CH3COO]- 264.08122 155.9
[M+Na-2H]- 226.04204 144.2
[M]+ 205.06682 143.9
[M]- 205.06792 143.9
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