CID 24838451

Af 549

Structural Information

Molecular Formula
C14H17ClO4
SMILES
CCC(C1=CC=C(C=C1)Cl)OC(=O)CCCC(=O)O
InChI
InChI=1S/C14H17ClO4/c1-2-12(10-6-8-11(15)9-7-10)19-14(18)5-3-4-13(16)17/h6-9,12H,2-5H2,1H3,(H,16,17)
InChIKey
LBIWNRQWQRDGHG-UHFFFAOYSA-N
Compound name
5-[1-(4-chlorophenyl)propoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.08154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08882 162.4
[M+Na]+ 307.07076 173.2
[M+NH4]+ 302.11536 168.5
[M+K]+ 323.04470 168.0
[M-H]- 283.07426 162.0
[M+Na-2H]- 305.05621 166.1
[M]+ 284.08099 163.8
[M]- 284.08209 163.8
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

No patent data available for this compound.