CID 11344327

1-(benzyloxy)butan-2-one

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCC(=O)COCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey

PAOKDBPSOMEMNP-UHFFFAOYSA-N

Compound name

1-phenylmethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 178.09938 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]+	179.10666	139.1
[M+Na]+	201.08860	151.5
[M+NH4]+	196.13320	147.5
[M+K]+	217.06254	144.7
[M-H]-	177.09210	141.0
[M+Na-2H]-	199.07405	146.0
[M]+	178.09883	141.3
[M]-	178.09993	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe