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

121
Patents

295.96597 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.973246 156.3
[M+Na]+ 318.955188 168.7
[M-H]- 294.958694 159.2
[M+NH4]+ 313.999793 175.6
[M+K]+ 334.929128 157.4
[M+H-H2O]+ 278.963230 154.2
[M+HCOO]- 340.964171 173.0
[M+CH3COO]- 354.979821 197.4
[M+Na-2H]- 316.940636 160.8
[M]+ 295.96542142 173.0
[M]- 295.96651858 173.0
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