CID 1887964

3-(4-(4-bromophenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C21H14BrF3N4S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C21H14BrF3N4S/c22-17-6-8-18(9-7-17)29-19(15-4-2-10-26-12-15)27-28-20(29)30-13-14-3-1-5-16(11-14)21(23,24)25/h1-12H,13H2
InChIKey
RHKZFHIBMCQYSM-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.00745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.01473 200.3
[M+Na]+ 512.99667 204.9
[M+NH4]+ 508.04127 202.3
[M+K]+ 528.97061 202.4
[M-H]- 489.00017 200.6
[M+Na-2H]- 510.98212 205.3
[M]+ 490.00690 200.4
[M]- 490.00800 200.4
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.