CID 936673

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

Structural Information

Molecular Formula
C15H12ClFN4S
SMILES
C1=CC=C(C(=C1)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl)F
InChI
InChI=1S/C15H12ClFN4S/c16-12-7-5-10(6-8-12)14-19-20-15(21(14)18)22-9-11-3-1-2-4-13(11)17/h1-8H,9,18H2
InChIKey
LTSJTUMQOPAFRP-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.04553 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05281 171.9
[M+Na]+ 357.03475 183.7
[M-H]- 333.03825 177.1
[M+NH4]+ 352.07935 184.9
[M+K]+ 373.00869 175.2
[M+H-H2O]+ 317.04279 162.1
[M+HCOO]- 379.04373 184.0
[M+CH3COO]- 393.05938 182.9
[M+Na-2H]- 355.02020 171.8
[M]+ 334.04498 174.5
[M]- 334.04608 174.5
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.