CID 3278534

26028-64-8

Structural Information

Molecular Formula
C12H14ClN3S
SMILES
CC(C)CN1C(=NNC1=S)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
InChIKey
NPNVFRBBSDZLNK-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

267.0597 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06698 157.4
[M+Na]+ 290.04892 168.5
[M-H]- 266.05242 159.8
[M+NH4]+ 285.09352 173.1
[M+K]+ 306.02286 161.5
[M+H-H2O]+ 250.05696 150.3
[M+HCOO]- 312.05790 167.3
[M+CH3COO]- 326.07355 169.0
[M+Na-2H]- 288.03437 156.3
[M]+ 267.05915 160.3
[M]- 267.06025 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe