CID 119054625

Tert-butyl 6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)(C)OC(=O)N1CCC2(C(C1)O2)C3=CC=CC=C3
InChI
InChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-10-9-16(13(11-17)19-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKey
KCNPMWOOFGBZDW-UHFFFAOYSA-N
Compound name
tert-butyl 6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 168.5
[M+Na]+ 298.14135 176.5
[M-H]- 274.14485 175.5
[M+NH4]+ 293.18595 180.3
[M+K]+ 314.11529 175.6
[M+H-H2O]+ 258.14939 161.4
[M+HCOO]- 320.15033 183.8
[M+CH3COO]- 334.16598 199.5
[M+Na-2H]- 296.12680 175.0
[M]+ 275.15158 172.1
[M]- 275.15268 172.1
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.