CID 57443327

Methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H8BrF3O2
SMILES
COC(=O)C1=CC(=C(C=C1)CBr)C(F)(F)F
InChI
InChI=1S/C10H8BrF3O2/c1-16-9(15)6-2-3-7(5-11)8(4-6)10(12,13)14/h2-4H,5H2,1H3
InChIKey
LXXRFFAIWGWJMA-UHFFFAOYSA-N
Compound name
methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

295.96597 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97325 164.1
[M+Na]+ 318.95519 165.0
[M+NH4]+ 313.99979 166.1
[M+K]+ 334.92913 165.1
[M-H]- 294.95869 159.8
[M+Na-2H]- 316.94064 164.3
[M]+ 295.96542 161.7
[M]- 295.96652 161.7
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

patents stripe