CID 162422534

2116846-50-3

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₂

SMILES

C1CN(C2CC2C1C#N)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C15H16N2O2/c16-9-12-6-7-17(14-8-13(12)14)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2

InChIKey

VKHSKZLTYALURV-UHFFFAOYSA-N

Compound name

benzyl 5-cyano-2-azabicyclo[4.1.0]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.1212 Da
Monoisotopic Mass: 1.9
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]+	257.128476	158.2
[M+Na]+	279.110418	172.6
[M-H]-	255.113924	164.9
[M+NH4]+	274.155023	170.4
[M+K]+	295.084358	163.7
[M+H-H2O]+	239.118460	146.8
[M+HCOO]-	301.119401	175.1
[M+CH3COO]-	315.135051	207.9
[M+Na-2H]-	277.095866	163.4
[M]+	256.12065142	156.3
[M]-	256.12174858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.