CID 1538728

7271-44-5

Structural Information

Molecular Formula
C3H5N3S
SMILES
CC1=NC(=S)NN1
InChI
InChI=1S/C3H5N3S/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
InChIKey
OUZCWDMJTKYHCA-UHFFFAOYSA-N
Compound name
5-methyl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

668
Patents

115.02042 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.02770 119.2
[M+Na]+ 138.00964 130.3
[M-H]- 114.01314 117.2
[M+NH4]+ 133.05424 139.3
[M+K]+ 153.98358 126.6
[M+H-H2O]+ 98.017680 113.4
[M+HCOO]- 160.01862 134.6
[M+CH3COO]- 174.03427 132.7
[M+Na-2H]- 135.99509 122.3
[M]+ 115.01987 117.4
[M]- 115.02097 117.4
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