CID 2478591

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

Structural Information

Molecular Formula
C12H13N3S
SMILES
C1CC1C2=NNC(=S)N2CC3=CC=CC=C3
InChI
InChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKey
KERPBPQHHRPCMV-UHFFFAOYSA-N
Compound name
4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

231.08302 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09030 151.3
[M+Na]+ 254.07224 163.1
[M-H]- 230.07574 157.0
[M+NH4]+ 249.11684 162.6
[M+K]+ 270.04618 156.0
[M+H-H2O]+ 214.08028 143.2
[M+HCOO]- 276.08122 168.0
[M+CH3COO]- 290.09687 163.1
[M+Na-2H]- 252.05769 152.6
[M]+ 231.08247 153.4
[M]- 231.08357 153.4
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

No patent data available for this compound.