CID 2802741

Benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1C2C1N(C(=O)N2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C12H12N2O3/c15-11-13-9-6-10(9)14(11)12(16)17-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,15)
InChIKey
MTQBCNWSXOYUJM-UHFFFAOYSA-N
Compound name
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

232.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 155.7
[M+Na]+ 255.074018 165.8
[M-H]- 231.077524 160.1
[M+NH4]+ 250.118623 168.3
[M+K]+ 271.047958 160.5
[M+H-H2O]+ 215.082060 148.4
[M+HCOO]- 277.083001 174.6
[M+CH3COO]- 291.098651 188.9
[M+Na-2H]- 253.059466 158.7
[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.