CID 234511

4-(benzyloxy)butan-2-one

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(=O)CCOCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

InChIKey

BTOZGSIVAZGXCH-UHFFFAOYSA-N

Compound name

4-phenylmethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 178.09938 Da
Monoisotopic Mass: 1.2
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]+	179.10666	138.7
[M+Na]+	201.08860	145.3
[M-H]-	177.09210	142.0
[M+NH4]+	196.13320	158.7
[M+K]+	217.06254	143.8
[M+H-H2O]+	161.09664	132.6
[M+HCOO]-	223.09758	162.3
[M+CH3COO]-	237.11323	181.4
[M+Na-2H]-	199.07405	144.6
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe