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

literature stripe

Patent stripe

patents stripe