CID 1588991

477332-92-6

Structural Information

Molecular Formula
C21H14BrF3N4S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C21H14BrF3N4S/c22-17-4-6-18(7-5-17)29-19(15-8-10-26-11-9-15)27-28-20(29)30-13-14-2-1-3-16(12-14)21(23,24)25/h1-12H,13H2
InChIKey
RFOUAVSAGILLGY-UHFFFAOYSA-N
Compound name
4-[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 198.3
[M+Na]+ 512.99667 212.2
[M-H]- 489.00017 205.7
[M+NH4]+ 508.04127 207.3
[M+K]+ 528.97061 196.4
[M+H-H2O]+ 473.00471 193.3
[M+HCOO]- 535.00565 207.8
[M+CH3COO]- 549.02130 208.6
[M+Na-2H]- 510.98212 199.7
[M]+ 490.00690 216.5
[M]- 490.00800 216.5
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.