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 174.7
[M+Na]+ 346.11150 183.9
[M-H]- 322.11500 176.4
[M+NH4]+ 341.15610 188.1
[M+K]+ 362.08544 176.0
[M+H-H2O]+ 306.11954 166.7
[M+HCOO]- 368.12048 183.2
[M+CH3COO]- 382.13613 204.2
[M+Na-2H]- 344.09695 171.6
[M]+ 323.12173 178.9
[M]- 323.12283 178.9
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.