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: 130
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]+	209.11722	147.3
[M+Na]+	231.09916	158.4
[M+NH4]+	226.14376	154.5
[M+K]+	247.07310	152.1
[M-H]-	207.10266	148.1
[M+Na-2H]-	229.08461	152.8
[M]+	208.10939	148.9
[M]-	208.11049	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe