CID 3806711

2-{[4-(4-bromophenyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(3-fluorophenyl)acetamide

Structural Information

Molecular Formula
C21H15BrFN5OS
SMILES
C1=CC(=CC(=C1)F)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C21H15BrFN5OS/c22-15-4-6-18(7-5-15)28-20(14-8-10-24-11-9-14)26-27-21(28)30-13-19(29)25-17-3-1-2-16(23)12-17/h1-12H,13H2,(H,25,29)
InChIKey
RGHAAESXIZMOCY-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.01648 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.02376 195.5
[M+Na]+ 506.00570 200.8
[M+NH4]+ 501.05030 198.1
[M+K]+ 521.97964 198.9
[M-H]- 482.00920 198.8
[M+Na-2H]- 503.99115 202.2
[M]+ 483.01593 196.4
[M]- 483.01703 196.4
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.