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]+ 276.159406 168.5
[M+Na]+ 298.141348 176.5
[M-H]- 274.144854 175.5
[M+NH4]+ 293.185953 180.3
[M+K]+ 314.115288 175.6
[M+H-H2O]+ 258.149390 161.4
[M+HCOO]- 320.150331 183.8
[M+CH3COO]- 334.165981 199.5
[M+Na-2H]- 296.126796 175.0
[M]+ 275.15158142 172.1
[M]- 275.15267858 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.