CID 16757

5-phenylvaleric acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

InChIKey

BYHDDXPKOZIZRV-UHFFFAOYSA-N

Compound name

5-phenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 3769
Patents: 178.09938 Da
Monoisotopic Mass: 2.7
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]+	179.106656	139.4
[M+Na]+	201.088598	145.5
[M-H]-	177.092104	141.2
[M+NH4]+	196.133203	158.6
[M+K]+	217.062538	143.1
[M+H-H2O]+	161.096640	133.5
[M+HCOO]-	223.097581	161.4
[M+CH3COO]-	237.113231	178.7
[M+Na-2H]-	199.074046	144.8
[M]+	178.09883142	139.6
[M]-	178.09992858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe