CID 562212

4-benzyloxy-1-butanol

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

C1=CC=C(C=C1)COCCCCO

InChI

InChI=1S/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

InChIKey

TYROJDFHUXSBHC-UHFFFAOYSA-N

Compound name

4-phenylmethoxybutan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 691
Patents: 180.11504 Da
Monoisotopic Mass: 1.6
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]+	181.12232	140.2
[M+Na]+	203.10426	146.2
[M-H]-	179.10776	141.9
[M+NH4]+	198.14886	159.5
[M+K]+	219.07820	144.0
[M+H-H2O]+	163.11230	134.2
[M+HCOO]-	225.11324	163.1
[M+CH3COO]-	239.12889	178.8
[M+Na-2H]-	201.08971	146.8
[M]+	180.11449	141.8
[M]-	180.11559	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe