CID 104798850

3-(5-bromopyridin-2-yl)-1,1,1-trifluoropropan-2-one

Structural Information

Molecular Formula
C8H5BrF3NO
SMILES
C1=CC(=NC=C1Br)CC(=O)C(F)(F)F
InChI
InChI=1S/C8H5BrF3NO/c9-5-1-2-6(13-4-5)3-7(14)8(10,11)12/h1-2,4H,3H2
InChIKey
HRMUEXOFDLXCTM-UHFFFAOYSA-N
Compound name
3-(5-bromopyridin-2-yl)-1,1,1-trifluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.95065 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.95793 147.6
[M+Na]+ 289.93987 160.1
[M-H]- 265.94337 149.2
[M+NH4]+ 284.98447 166.6
[M+K]+ 305.91381 148.6
[M+H-H2O]+ 249.94791 145.2
[M+HCOO]- 311.94885 163.7
[M+CH3COO]- 325.96450 191.9
[M+Na-2H]- 287.92532 154.0
[M]+ 266.95010 162.7
[M]- 266.95120 162.7
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.