CID 10420575

5-(benzyloxy)pentanoic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

C1=CC=C(C=C1)COCCCCC(=O)O

InChI

InChI=1S/C12H16O3/c13-12(14)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)

InChIKey

MXXWSDBAURXMNQ-UHFFFAOYSA-N

Compound name

5-phenylmethoxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 208.10994 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]+	209.117216	147.1
[M+Na]+	231.099158	152.7
[M-H]-	207.102664	148.7
[M+NH4]+	226.143763	165.0
[M+K]+	247.073098	150.5
[M+H-H2O]+	191.107200	140.8
[M+HCOO]-	253.108141	169.0
[M+CH3COO]-	267.123791	183.7
[M+Na-2H]-	229.084606	151.9
[M]+	208.10939142	149.2
[M]-	208.11048858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe