CID 4625580

3-((4-oxopentanoyl)oxy)-2-phenylpropanoic acid

Structural Information

Molecular Formula
C14H16O5
SMILES
CC(=O)CCC(=O)OCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C14H16O5/c1-10(15)7-8-13(16)19-9-12(14(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,17,18)
InChIKey
NEFARMGHGZUUSD-UHFFFAOYSA-N
Compound name
3-(4-oxopentanoyloxy)-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

264.09976 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10704 159.5
[M+Na]+ 287.08898 163.9
[M-H]- 263.09248 161.1
[M+NH4]+ 282.13358 174.6
[M+K]+ 303.06292 162.9
[M+H-H2O]+ 247.09702 152.9
[M+HCOO]- 309.09796 178.6
[M+CH3COO]- 323.11361 194.3
[M+Na-2H]- 285.07443 159.8
[M]+ 264.09921 161.9
[M]- 264.10031 161.9
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