CID 1387031

3-(4-(4-bromophenyl)-5-((4-fluorobenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C20H14BrFN4S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)F
InChI
InChI=1S/C20H14BrFN4S/c21-16-5-9-18(10-6-16)26-19(15-2-1-11-23-12-15)24-25-20(26)27-13-14-3-7-17(22)8-4-14/h1-12H,13H2
InChIKey
MQPBJZNKNOIUDQ-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.01065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.01793 184.3
[M+Na]+ 462.99987 198.3
[M-H]- 439.00337 194.1
[M+NH4]+ 458.04447 195.3
[M+K]+ 478.97381 183.2
[M+H-H2O]+ 423.00791 180.9
[M+HCOO]- 485.00885 197.6
[M+CH3COO]- 499.02450 196.3
[M+Na-2H]- 460.98532 186.7
[M]+ 440.01010 204.6
[M]- 440.01120 204.6
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.