CID 562201

4-(benzyloxy)butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

C1=CC=C(C=C1)COCCCC(=O)O

InChI

InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)

InChIKey

CXEFZVVLTJQWBF-UHFFFAOYSA-N

Compound name

4-phenylmethoxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 799
Patents: 194.0943 Da
Monoisotopic Mass: 1.4
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]+	195.10158	142.8
[M+Na]+	217.08352	154.1
[M+NH4]+	212.12812	150.2
[M+K]+	233.05746	148.1
[M-H]-	193.08702	143.6
[M+Na-2H]-	215.06897	148.6
[M]+	194.09375	144.4
[M]-	194.09485	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe