CID 256295

3-bromo-4-oxo-4-phenylbutanoic acid

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1=CC=C(C=C1)C(=O)C(CC(=O)O)Br
InChI
InChI=1S/C10H9BrO3/c11-8(6-9(12)13)10(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
InChIKey
VPUHMOLSUUYGEJ-UHFFFAOYSA-N
Compound name
3-bromo-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

255.97351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 147.7
[M+Na]+ 278.962728 156.9
[M-H]- 254.966234 152.3
[M+NH4]+ 274.007333 167.0
[M+K]+ 294.936668 146.5
[M+H-H2O]+ 238.970770 147.6
[M+HCOO]- 300.971711 166.0
[M+CH3COO]- 314.987361 188.7
[M+Na-2H]- 276.948176 152.1
[M]+ 255.97296142 165.6
[M]- 255.97405858 165.6
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

patents stripe