CID 223595

5-benzoylpentanoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1=CC=C(C=C1)C(=O)CCCCC(=O)O

InChI

InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)

InChIKey

AIEMSTCGCMIJTI-UHFFFAOYSA-N

Compound name

6-oxo-6-phenylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1950
Patents: 206.0943 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.101576	146.0
[M+Na]+	229.083518	151.6
[M-H]-	205.087024	147.7
[M+NH4]+	224.128123	163.8
[M+K]+	245.057458	149.4
[M+H-H2O]+	189.091560	139.8
[M+HCOO]-	251.092501	167.1
[M+CH3COO]-	265.108151	183.7
[M+Na-2H]-	227.068966	149.6
[M]+	206.09375142	146.7
[M]-	206.09484858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe