CID 125117224

Benzyl 3-(cyanomethylene)azetidine-1-carboxylate

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1C(=CC#N)CN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H12N2O2/c14-7-6-12-8-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-6H,8-10H2
InChIKey
RVCFRLZUFFRFAM-UHFFFAOYSA-N
Compound name
benzyl 3-(cyanomethylidene)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

228.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 146.4
[M+Na]+ 251.07909 153.4
[M-H]- 227.08259 150.1
[M+NH4]+ 246.12369 155.3
[M+K]+ 267.05303 154.0
[M+H-H2O]+ 211.08713 127.6
[M+HCOO]- 273.08807 163.1
[M+CH3COO]- 287.10372 201.9
[M+Na-2H]- 249.06454 150.1
[M]+ 228.08932 148.9
[M]- 228.09042 148.9
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

patents stripe