CID 4737529

Ethyl 2-bromo-3-phenylpropanoate

Structural Information

Molecular Formula
C11H13BrO2
SMILES
CCOC(=O)C(CC1=CC=CC=C1)Br
InChI
InChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKey
MVCUFNYFDQMSTE-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

392
Patents

256.0099 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01718 150.4
[M+Na]+ 278.99912 159.9
[M-H]- 255.00262 156.2
[M+NH4]+ 274.04372 170.8
[M+K]+ 294.97306 149.8
[M+H-H2O]+ 239.00716 150.2
[M+HCOO]- 301.00810 170.5
[M+CH3COO]- 315.02375 191.5
[M+Na-2H]- 276.98457 156.0
[M]+ 256.00935 170.3
[M]- 256.01045 170.3
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