CID 1051709

3-(4-chlorophenyl)-5-((2,6-difluorobenzyl)thio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C15H11ClF2N4S
SMILES
C1=CC(=C(C(=C1)F)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl)F
InChI
InChI=1S/C15H11ClF2N4S/c16-10-6-4-9(5-7-10)14-20-21-15(22(14)19)23-8-11-12(17)2-1-3-13(11)18/h1-7H,8,19H2
InChIKey
VUIVNTGBWOKQIR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0361 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04338 174.4
[M+Na]+ 375.02532 187.0
[M-H]- 351.02882 178.5
[M+NH4]+ 370.06992 186.8
[M+K]+ 390.99926 178.0
[M+H-H2O]+ 335.03336 163.8
[M+HCOO]- 397.03430 185.3
[M+CH3COO]- 411.04995 185.1
[M+Na-2H]- 373.01077 173.0
[M]+ 352.03555 176.4
[M]- 352.03665 176.4
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.