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]+ 293.12848 164.2
[M+Na]+ 315.11042 171.3
[M-H]- 291.11392 169.8
[M+NH4]+ 310.15502 170.4
[M+K]+ 331.08436 169.9
[M+H-H2O]+ 275.11846 143.8
[M+HCOO]- 337.11940 180.2
[M+CH3COO]- 351.13505 213.6
[M+Na-2H]- 313.09587 166.7
[M]+ 292.12065 166.6
[M]- 292.12175 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.