CID 165928362

Benzyl 3-(4-cyanophenyl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C18H16N2O2
SMILES
C1C(CN1C(=O)OCC2=CC=CC=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H16N2O2/c19-10-14-6-8-16(9-7-14)17-11-20(12-17)18(21)22-13-15-4-2-1-3-5-15/h1-9,17H,11-13H2
InChIKey
YCUJRFHRRNVQNC-UHFFFAOYSA-N
Compound name
benzyl 3-(4-cyanophenyl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1212 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.128476 164.2
[M+Na]+ 315.110418 171.3
[M-H]- 291.113924 169.8
[M+NH4]+ 310.155023 170.4
[M+K]+ 331.084358 169.9
[M+H-H2O]+ 275.118460 143.8
[M+HCOO]- 337.119401 180.2
[M+CH3COO]- 351.135051 213.6
[M+Na-2H]- 313.095866 166.7
[M]+ 292.12065142 166.6
[M]- 292.12174858 166.6
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.