CID 14793282

129322-87-8

Structural Information

Molecular Formula
C9H5BrClF3O
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)C(=O)CBr
InChI
InChI=1S/C9H5BrClF3O/c10-4-8(15)6-2-1-5(3-7(6)11)9(12,13)14/h1-3H,4H2
InChIKey
BNJSCVFMFFERGN-UHFFFAOYSA-N
Compound name
2-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

299.91644 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.92372 152.2
[M+Na]+ 322.90566 166.1
[M-H]- 298.90916 155.3
[M+NH4]+ 317.95026 172.3
[M+K]+ 338.87960 152.5
[M+H-H2O]+ 282.91370 151.3
[M+HCOO]- 344.91464 164.8
[M+CH3COO]- 358.93029 196.8
[M+Na-2H]- 320.89111 157.1
[M]+ 299.91589 169.4
[M]- 299.91699 169.4
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

patents stripe