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

30
Patents

255.97351 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 147.7
[M+Na]+ 278.96273 156.9
[M-H]- 254.96623 152.3
[M+NH4]+ 274.00733 167.0
[M+K]+ 294.93667 146.5
[M+H-H2O]+ 238.97077 147.6
[M+HCOO]- 300.97171 166.0
[M+CH3COO]- 314.98736 188.7
[M+Na-2H]- 276.94818 152.1
[M]+ 255.97296 165.6
[M]- 255.97406 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