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]+ 233.092076 147.9
[M+Na]+ 255.074018 153.1
[M-H]- 231.077524 154.0
[M+NH4]+ 250.118623 158.0
[M+K]+ 271.047958 154.9
[M+H-H2O]+ 215.082060 134.2
[M+HCOO]- 277.083001 171.0
[M+CH3COO]- 291.098651 195.2
[M+Na-2H]- 253.059466 153.0
[M]+ 232.08425142 157.8
[M]- 232.08534858 157.8
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.