CID 45072501

288851-42-3

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: 3
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]+	217.097146	141.8
[M+Na]+	239.079088	148.8
[M-H]-	215.082594	145.6
[M+NH4]+	234.123693	151.1
[M+K]+	255.053028	150.1
[M+H-H2O]+	199.087130	123.1
[M+HCOO]-	261.088071	158.6
[M+CH3COO]-	275.103721	200.6
[M+Na-2H]-	237.064536	146.1
[M]+	216.08932142	144.6
[M]-	216.09041858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe