CID 83680966

Benzyl 3-isocyanatoazetidine-1-carboxylate

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1C(CN1C(=O)OCC2=CC=CC=C2)N=C=O
InChI
InChI=1S/C12H12N2O3/c15-9-13-11-6-14(7-11)12(16)17-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2
InChIKey
NRPAPEKFFUPPHW-UHFFFAOYSA-N
Compound name
benzyl 3-isocyanatoazetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 152.3
[M+Na]+ 255.07402 159.0
[M+NH4]+ 250.11862 155.0
[M+K]+ 271.04796 155.1
[M-H]- 231.07752 151.8
[M+Na-2H]- 253.05947 156.2
[M]+ 232.08425 151.6
[M]- 232.08535 151.6
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.