CID 2778691

2-bromo-1-[4-(trifluoromethoxy)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
C1=CC(=CC=C1C(=O)CBr)OC(F)(F)F
InChI
InChI=1S/C9H6BrF3O2/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2
InChIKey
AOAGGWLQIILIIV-UHFFFAOYSA-N
Compound name
2-bromo-1-[4-(trifluoromethoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

567
Patents

281.95032 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95760 152.2
[M+Na]+ 304.93954 164.1
[M-H]- 280.94304 154.9
[M+NH4]+ 299.98414 171.8
[M+K]+ 320.91348 153.0
[M+H-H2O]+ 264.94758 150.1
[M+HCOO]- 326.94852 169.3
[M+CH3COO]- 340.96417 194.1
[M+Na-2H]- 302.92499 157.9
[M]+ 281.94977 168.4
[M]- 281.95087 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe