CID 16227334

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

Structural Information

Molecular Formula
C16H22ClN3S
SMILES
CCCCC(CC)CN1C(=NNC1=S)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H22ClN3S/c1-3-5-6-12(4-2)11-20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,19,21)
InChIKey
GKJZTGBIBUSJOH-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(2-ethylhexyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12228 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12956 177.4
[M+Na]+ 346.11150 190.7
[M+NH4]+ 341.15610 184.6
[M+K]+ 362.08544 182.1
[M-H]- 322.11500 179.3
[M+Na-2H]- 344.09695 182.5
[M]+ 323.12173 180.5
[M]- 323.12283 180.5
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

No patent data available for this compound.