CID 11819850

3-((benzyloxy)methyl)cyclobutanone

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1C(CC1=O)COCC2=CC=CC=C2

InChI

InChI=1S/C12H14O2/c13-12-6-11(7-12)9-14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

FHBBBGYOVFMVIB-UHFFFAOYSA-N

Compound name

3-(phenylmethoxymethyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 190.09938 Da
Monoisotopic Mass: 1.3
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]+	191.106656	135.6
[M+Na]+	213.088598	141.5
[M-H]-	189.092104	142.0
[M+NH4]+	208.133203	148.8
[M+K]+	229.062538	142.4
[M+H-H2O]+	173.096640	124.3
[M+HCOO]-	235.097581	158.2
[M+CH3COO]-	249.113231	186.2
[M+Na-2H]-	211.074046	141.6
[M]+	190.09883142	144.9
[M]-	190.09992858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe