CID 6484266

112072-32-9

Structural Information

Molecular Formula
C11H13NO3
SMILES
C1CCC2=C(CC1)NC(=O)C(=C2)C(=O)O
InChI
InChI=1S/C11H13NO3/c13-10-8(11(14)15)6-7-4-2-1-3-5-9(7)12-10/h6H,1-5H2,(H,12,13)(H,14,15)
InChIKey
LJABIYWOOVOKRK-UHFFFAOYSA-N
Compound name
2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

207.08954 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 139.5
[M+Na]+ 230.078758 145.1
[M-H]- 206.082264 141.3
[M+NH4]+ 225.123363 155.7
[M+K]+ 246.052698 146.3
[M+H-H2O]+ 190.086800 134.3
[M+HCOO]- 252.087741 155.8
[M+CH3COO]- 266.103391 182.6
[M+Na-2H]- 228.064206 144.3
[M]+ 207.08899142 133.2
[M]- 207.09008858 133.2
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