CID 951877

5-(4-chlorophenyl)-4-isobutyl-4h-1,2,4-triazole-3-thiol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 159.9
[M+Na]+ 290.04892 174.0
[M+NH4]+ 285.09352 167.8
[M+K]+ 306.02286 166.3
[M-H]- 266.05242 162.0
[M+Na-2H]- 288.03437 166.0
[M]+ 267.05915 163.2
[M]- 267.06025 163.2
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