CID 857160

5-cyclopropyl-4-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C6H9N3S
SMILES
CN1C(=NNC1=S)C2CC2
InChI
InChI=1S/C6H9N3S/c1-9-5(4-2-3-4)7-8-6(9)10/h4H,2-3H2,1H3,(H,8,10)
InChIKey
GJFFNHYCAAALIV-UHFFFAOYSA-N
Compound name
3-cyclopropyl-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

155.05171 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.05899 133.9
[M+Na]+ 178.04093 146.7
[M-H]- 154.04443 137.1
[M+NH4]+ 173.08553 148.5
[M+K]+ 194.01487 141.4
[M+H-H2O]+ 138.04897 126.8
[M+HCOO]- 200.04991 150.5
[M+CH3COO]- 214.06556 146.9
[M+Na-2H]- 176.02638 135.4
[M]+ 155.05116 136.3
[M]- 155.05226 136.3
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