CID 121552271

3-[(benzyloxy)methyl]oxetane-3-carbonitrile

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1C(CO1)(COCC2=CC=CC=C2)C#N

InChI

InChI=1S/C12H13NO2/c13-7-12(9-15-10-12)8-14-6-11-4-2-1-3-5-11/h1-5H,6,8-10H2

InChIKey

CHVSCDOGMOMFEO-UHFFFAOYSA-N

Compound name

3-(phenylmethoxymethyl)oxetane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 0.7
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]+	204.101916	135.5
[M+Na]+	226.083858	143.6
[M-H]-	202.087364	141.6
[M+NH4]+	221.128463	147.4
[M+K]+	242.057798	145.1
[M+H-H2O]+	186.091900	119.0
[M+HCOO]-	248.092841	153.9
[M+CH3COO]-	262.108491	198.1
[M+Na-2H]-	224.069306	143.9
[M]+	203.09409142	140.2
[M]-	203.09518858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.