CID 2759973

3-methyl-5-oxo-5-phenylpentanoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(CC(=O)C1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C12H14O3/c1-9(8-12(14)15)7-11(13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKey
DGKMKGNXHZXIKE-UHFFFAOYSA-N
Compound name
3-methyl-5-oxo-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

206.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 146.3
[M+Na]+ 229.08352 156.7
[M+NH4]+ 224.12812 153.0
[M+K]+ 245.05746 152.1
[M-H]- 205.08702 146.4
[M+Na-2H]- 227.06897 151.0
[M]+ 206.09375 147.5
[M]- 206.09485 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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