CID 248480

4-oxo-2-phenylpentanoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)CC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O3/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)
InChIKey
VUGQILCTHFEHDB-UHFFFAOYSA-N
Compound name
4-oxo-2-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

192.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 141.8
[M+Na]+ 215.06786 152.5
[M+NH4]+ 210.11246 148.7
[M+K]+ 231.04180 148.1
[M-H]- 191.07136 142.0
[M+Na-2H]- 213.05331 146.8
[M]+ 192.07809 143.1
[M]- 192.07919 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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