CID 201315

5-methyl-1,2,4-triazol-3-thione

Structural Information

Molecular Formula
C3H3N3S
SMILES
CC1=NC(=S)N=N1
InChI
InChI=1S/C3H3N3S/c1-2-4-3(7)6-5-2/h1H3
InChIKey
KVZFUSOGIRITMN-UHFFFAOYSA-N
Compound name
5-methyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

113.00477 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.01205 117.1
[M+Na]+ 135.99399 129.1
[M-H]- 111.99749 118.0
[M+NH4]+ 131.03859 138.7
[M+K]+ 151.96793 127.4
[M+H-H2O]+ 96.002030 110.8
[M+HCOO]- 158.00297 135.5
[M+CH3COO]- 172.01862 165.8
[M+Na-2H]- 133.97944 121.2
[M]+ 113.00422 119.1
[M]- 113.00532 119.1
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