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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12848 158.2
[M+Na]+ 279.11042 172.6
[M-H]- 255.11392 164.9
[M+NH4]+ 274.15502 170.4
[M+K]+ 295.08436 163.7
[M+H-H2O]+ 239.11846 146.8
[M+HCOO]- 301.11940 175.1
[M+CH3COO]- 315.13505 207.9
[M+Na-2H]- 277.09587 163.4
[M]+ 256.12065 156.3
[M]- 256.12175 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.