CID 22313818

1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone

Structural Information

Molecular Formula
C9H6BrF3O
SMILES
CC(=O)C1=CC(=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C9H6BrF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3
InChIKey
PXWQPRQCBQCKFI-UHFFFAOYSA-N
Compound name
1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

265.9554 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.962676 148.4
[M+Na]+ 288.944618 161.3
[M-H]- 264.948124 151.6
[M+NH4]+ 283.989223 168.9
[M+K]+ 304.918558 149.7
[M+H-H2O]+ 248.952660 146.7
[M+HCOO]- 310.953601 165.3
[M+CH3COO]- 324.969251 193.3
[M+Na-2H]- 286.930066 153.5
[M]+ 265.95485142 163.6
[M]- 265.95594858 163.6
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