CID 3402738

4-(3-chloro-4-fluorophenyl)-5-(2-p-tolylcyclopropyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H15ClFN3S
SMILES
CC1=CC=C(C=C1)C2CC2C3=NNC(=S)N3C4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H15ClFN3S/c1-10-2-4-11(5-3-10)13-9-14(13)17-21-22-18(24)23(17)12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24)
InChIKey
KWTOVCPNYJHNIC-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.06592 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07320 175.7
[M+Na]+ 382.05514 189.4
[M-H]- 358.05864 183.2
[M+NH4]+ 377.09974 183.1
[M+K]+ 398.02908 178.9
[M+H-H2O]+ 342.06318 166.5
[M+HCOO]- 404.06412 186.1
[M+CH3COO]- 418.07977 186.0
[M+Na-2H]- 380.04059 172.9
[M]+ 359.06537 179.8
[M]- 359.06647 179.8
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.