CID 137942226

3-[(benzyloxy)methyl]spiro[3.3]heptan-1-one

Structural Information

Molecular Formula

C₁₅H₁₈O₂

SMILES

C1CC2(C1)C(CC2=O)COCC3=CC=CC=C3

InChI

InChI=1S/C15H18O2/c16-14-9-13(15(14)7-4-8-15)11-17-10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2

InChIKey

DESNUXHIFVAVJV-UHFFFAOYSA-N

Compound name

1-(phenylmethoxymethyl)spiro[3.3]heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.13068 Da
Monoisotopic Mass: 2.2
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]+	231.137956	139.7
[M+Na]+	253.119898	144.3
[M-H]-	229.123404	147.6
[M+NH4]+	248.164503	146.7
[M+K]+	269.093838	147.2
[M+H-H2O]+	213.127940	125.3
[M+HCOO]-	275.128881	158.5
[M+CH3COO]-	289.144531	201.4
[M+Na-2H]-	251.105346	145.3
[M]+	230.13013142	156.0
[M]-	230.13122858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe