CID 10755525

Ethyl 3-bromo-2-oxo-4-phenylbutanoate

Structural Information

Molecular Formula
C12H13BrO3
SMILES
CCOC(=O)C(=O)C(CC1=CC=CC=C1)Br
InChI
InChI=1S/C12H13BrO3/c1-2-16-12(15)11(14)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKey
CGNJOYUSPNGALU-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-2-oxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

284.00482 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01210 156.4
[M+Na]+ 306.99404 165.3
[M-H]- 282.99754 162.0
[M+NH4]+ 302.03864 175.4
[M+K]+ 322.96798 155.3
[M+H-H2O]+ 267.00208 155.7
[M+HCOO]- 329.00302 175.5
[M+CH3COO]- 343.01867 196.1
[M+Na-2H]- 304.97949 160.2
[M]+ 284.00427 176.6
[M]- 284.00537 176.6
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.