CID 12188683

Methyl 2-bromo-3-(4-fluorophenyl)propanoate

Structural Information

Molecular Formula
C10H10BrFO2
SMILES
COC(=O)C(CC1=CC=C(C=C1)F)Br
InChI
InChI=1S/C10H10BrFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3
InChIKey
FNDLRZYMJAWLGJ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-(4-fluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

259.98483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.992106 148.7
[M+Na]+ 282.974048 159.5
[M-H]- 258.977554 153.7
[M+NH4]+ 278.018653 169.1
[M+K]+ 298.947988 149.1
[M+H-H2O]+ 242.982090 147.8
[M+HCOO]- 304.983031 168.1
[M+CH3COO]- 318.998681 192.2
[M+Na-2H]- 280.959496 153.5
[M]+ 259.98428142 167.5
[M]- 259.98537858 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe