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

75
Patents

226.03967 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.046946 145.5
[M+Na]+ 249.028888 153.4
[M-H]- 225.032394 147.8
[M+NH4]+ 244.073493 163.8
[M+K]+ 265.002828 149.4
[M+H-H2O]+ 209.036930 140.8
[M+HCOO]- 271.037871 162.6
[M+CH3COO]- 285.053521 185.7
[M+Na-2H]- 247.014336 148.7
[M]+ 226.03912142 148.4
[M]- 226.04021858 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