CID 1272970

4-{5-[(4-fluorobenzyl)sulfanyl]-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl}pyridine

Structural Information

Molecular Formula
C21H17FN4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)F)C4=CC=NC=C4
InChI
InChI=1S/C21H17FN4S/c1-15-2-8-19(9-3-15)26-20(17-10-12-23-13-11-17)24-25-21(26)27-14-16-4-6-18(22)7-5-16/h2-13H,14H2,1H3
InChIKey
KDDZQVXMCZASAI-UHFFFAOYSA-N
Compound name
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.11578 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12306 187.9
[M+Na]+ 399.10500 205.2
[M+NH4]+ 394.14960 195.5
[M+K]+ 415.07894 195.2
[M-H]- 375.10850 193.9
[M+Na-2H]- 397.09045 199.5
[M]+ 376.11523 192.8
[M]- 376.11633 192.8
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.