CID 80646

3-(4-bromobenzoyl)propionic acid

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)Br
InChI
InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
ZODFRCZNTXLDDW-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

427
Patents

255.97351 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 146.5
[M+Na]+ 278.962728 156.8
[M-H]- 254.966234 151.4
[M+NH4]+ 274.007333 166.1
[M+K]+ 294.936668 145.9
[M+H-H2O]+ 238.970770 146.4
[M+HCOO]- 300.971711 165.7
[M+CH3COO]- 314.987361 189.0
[M+Na-2H]- 276.948176 151.5
[M]+ 255.97296142 165.3
[M]- 255.97405858 165.3
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