CID 2733716

5-(4-chlorophenyl)-5-oxopentanoate

Structural Information

Molecular Formula
C11H11ClO3
SMILES
C1=CC(=CC=C1C(=O)CCCC(=O)O)Cl
InChI
InChI=1S/C11H11ClO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
InChIKey
BVLILROMUFYKGH-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

226.03967 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04695 146.3
[M+Na]+ 249.02889 158.6
[M+NH4]+ 244.07349 153.7
[M+K]+ 265.00283 152.7
[M-H]- 225.03239 146.8
[M+Na-2H]- 247.01434 151.6
[M]+ 226.03912 148.3
[M]- 226.04022 148.3
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