CID 676236

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

Structural Information

Molecular Formula
C14H9ClFN3S
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2C3=CC=C(C=C3)F
InChI
InChI=1S/C14H9ClFN3S/c15-10-3-1-2-9(8-10)13-17-18-14(20)19(13)12-6-4-11(16)5-7-12/h1-8H,(H,18,20)
InChIKey
LUYNRRWMVKSISV-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

305.01898 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.02626 163.6
[M+Na]+ 328.00820 176.7
[M-H]- 304.01170 168.2
[M+NH4]+ 323.05280 177.6
[M+K]+ 343.98214 167.5
[M+H-H2O]+ 288.01624 154.7
[M+HCOO]- 350.01718 174.3
[M+CH3COO]- 364.03283 175.2
[M+Na-2H]- 325.99365 163.7
[M]+ 305.01843 165.0
[M]- 305.01953 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe