CID 71607260

Tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC(C)(C)OC(=O)N1C2CC(=O)CC1C=C2
InChI
InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKey
JVCCJEOHXPAYHK-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

223.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.6
[M+Na]+ 246.11007 158.9
[M-H]- 222.11357 153.1
[M+NH4]+ 241.15467 172.4
[M+K]+ 262.08401 157.5
[M+H-H2O]+ 206.11811 146.7
[M+HCOO]- 268.11905 168.4
[M+CH3COO]- 282.13470 188.6
[M+Na-2H]- 244.09552 155.4
[M]+ 223.12030 152.7
[M]- 223.12140 152.7
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

patents stripe