CID 45072501

1-cbz-3-cyanoazetidine

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C12H12N2O2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,7-9H2

InChIKey

OWGOVPJMOBRPON-UHFFFAOYSA-N

Compound name

benzyl 3-cyanoazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.08987 Da
Monoisotopic Mass: 1.1
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]+	217.09715	150.3
[M+Na]+	239.07909	157.8
[M+NH4]+	234.12369	151.0
[M+K]+	255.05303	150.6
[M-H]-	215.08259	143.0
[M+Na-2H]-	237.06454	152.0
[M]+	216.08932	147.3
[M]-	216.09042	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe