CID 458485

2,4-diethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

Structural Information

Molecular Formula
C12H17NO3
SMILES
CCC1C=C(C2C(C1C(=O)N2)C(=O)O)CC
InChI
InChI=1S/C12H17NO3/c1-3-6-5-7(4-2)10-9(12(15)16)8(6)11(14)13-10/h5-6,8-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
BWDRLUGURILITL-UHFFFAOYSA-N
Compound name
2,4-diethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.12085 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.1
[M+Na]+ 246.11007 158.8
[M-H]- 222.11357 150.1
[M+NH4]+ 241.15467 170.7
[M+K]+ 262.08401 155.1
[M+H-H2O]+ 206.11811 146.4
[M+HCOO]- 268.11905 166.3
[M+CH3COO]- 282.13470 187.8
[M+Na-2H]- 244.09552 151.7
[M]+ 223.12030 149.9
[M]- 223.12140 149.9
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

No patent data available for this compound.