CID 13294447

2-oxo-5-phenylpentanoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
C1=CC=C(C=C1)CCCC(=O)C(=O)O
InChI
InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKey
MJXXAPORLGKVLB-UHFFFAOYSA-N
Compound name
2-oxo-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

192.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 141.3
[M+Na]+ 215.067858 147.4
[M-H]- 191.071364 143.2
[M+NH4]+ 210.112463 159.7
[M+K]+ 231.041798 145.4
[M+H-H2O]+ 175.075900 135.4
[M+HCOO]- 237.076841 162.8
[M+CH3COO]- 251.092491 180.7
[M+Na-2H]- 213.053306 145.4
[M]+ 192.07809142 141.7
[M]- 192.07918858 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe