CID 125117224

Benzyl 3-(cyanomethylene)azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C1C(=CC#N)CN1C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H12N2O2/c14-7-6-12-8-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-6H,8-10H2

InChIKey

RVCFRLZUFFRFAM-UHFFFAOYSA-N

Compound name

benzyl 3-(cyanomethylidene)azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 228.08987 Da
Monoisotopic Mass: 0.8
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]+	229.097146	146.4
[M+Na]+	251.079088	153.4
[M-H]-	227.082594	150.1
[M+NH4]+	246.123693	155.3
[M+K]+	267.053028	154.0
[M+H-H2O]+	211.087130	127.6
[M+HCOO]-	273.088071	163.1
[M+CH3COO]-	287.103721	201.9
[M+Na-2H]-	249.064536	150.1
[M]+	228.08932142	148.9
[M]-	228.09041858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe