CID 10560217

2-(2-phenylethyl)pentanoic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCC(CCC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C13H18O2/c1-2-6-12(13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15)

InChIKey

QHQWYLVUSIWEDA-UHFFFAOYSA-N

Compound name

2-(2-phenylethyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 206.13068 Da
Monoisotopic Mass: 3.5
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]+	207.13796	148.7
[M+Na]+	229.11990	159.8
[M+NH4]+	224.16450	156.3
[M+K]+	245.09384	153.6
[M-H]-	205.12340	149.8
[M+Na-2H]-	227.10535	154.1
[M]+	206.13013	150.5
[M]-	206.13123	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe