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

80
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 145.5
[M+Na]+ 249.02889 153.4
[M-H]- 225.03239 147.8
[M+NH4]+ 244.07349 163.8
[M+K]+ 265.00283 149.4
[M+H-H2O]+ 209.03693 140.8
[M+HCOO]- 271.03787 162.6
[M+CH3COO]- 285.05352 185.7
[M+Na-2H]- 247.01434 148.7
[M]+ 226.03912 148.4
[M]- 226.04022 148.4
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