CID 2759973

3-methyl-5-oxo-5-phenylvaleric 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

0
Patents

206.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 145.9
[M+Na]+ 229.083518 151.3
[M-H]- 205.087024 147.8
[M+NH4]+ 224.128123 163.7
[M+K]+ 245.057458 149.6
[M+H-H2O]+ 189.091560 140.0
[M+HCOO]- 251.092501 166.1
[M+CH3COO]- 265.108151 184.7
[M+Na-2H]- 227.068966 148.3
[M]+ 206.09375142 146.1
[M]- 206.09484858 146.1
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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