CID 14684950

Methyl 2-bromo-3-[4-(trifluoromethyl)phenyl]propanoate

Structural Information

Molecular Formula
C11H10BrF3O2
SMILES
COC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C11H10BrF3O2/c1-17-10(16)9(12)6-7-2-4-8(5-3-7)11(13,14)15/h2-5,9H,6H2,1H3
InChIKey
LZMQOEJHOIFBEV-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-[4-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.98163 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98891 161.9
[M+Na]+ 332.97085 172.8
[M-H]- 308.97435 164.4
[M+NH4]+ 328.01545 180.3
[M+K]+ 348.94479 161.7
[M+H-H2O]+ 292.97889 159.5
[M+HCOO]- 354.97983 177.4
[M+CH3COO]- 368.99548 199.9
[M+Na-2H]- 330.95630 165.3
[M]+ 309.98108 178.0
[M]- 309.98218 178.0
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

No patent data available for this compound.