CID 77604

3-(4-chlorobenzoyl)propionic acid

Structural Information

Molecular Formula
C10H9ClO3
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)Cl
InChI
InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
AHVASTJJVAYFPY-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

478
Patents

212.02402 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.031296 140.8
[M+Na]+ 235.013238 149.1
[M-H]- 211.016744 143.2
[M+NH4]+ 230.057843 159.6
[M+K]+ 250.987178 145.3
[M+H-H2O]+ 195.021280 136.3
[M+HCOO]- 257.022221 158.2
[M+CH3COO]- 271.037871 182.7
[M+Na-2H]- 232.998686 144.5
[M]+ 212.02347142 143.3
[M]- 212.02456858 143.3
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