CID 2822057

2-(4-bromophenoxy)-5-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C12H7BrF3NO
SMILES
C1=CC(=CC=C1OC2=NC=C(C=C2)C(F)(F)F)Br
InChI
InChI=1S/C12H7BrF3NO/c13-9-2-4-10(5-3-9)18-11-6-1-8(7-17-11)12(14,15)16/h1-7H
InChIKey
VBTDRWBKGIRTPQ-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)-5-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

316.9663 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97358 161.9
[M+Na]+ 339.95552 174.6
[M-H]- 315.95902 166.5
[M+NH4]+ 335.00012 178.9
[M+K]+ 355.92946 162.3
[M+H-H2O]+ 299.96356 158.5
[M+HCOO]- 361.96450 178.8
[M+CH3COO]- 375.98015 200.1
[M+Na-2H]- 337.94097 168.9
[M]+ 316.96575 177.8
[M]- 316.96685 177.8
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

patents stripe