CID 53485132

7,8-dihydro-5h-cyclohepta[b]pyridine-5,9(6h)-dione

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C1CC(=O)C2=C(C(=O)C1)N=CC=C2

InChI

InChI=1S/C10H9NO2/c12-8-4-1-5-9(13)10-7(8)3-2-6-11-10/h2-3,6H,1,4-5H2

InChIKey

INMIEUQKQXVBKR-UHFFFAOYSA-N

Compound name

7,8-dihydro-6H-cyclohepta[b]pyridine-5,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 175.06332 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.07060	133.0
[M+Na]+	198.05254	144.4
[M+NH4]+	193.09714	140.9
[M+K]+	214.02648	139.6
[M-H]-	174.05604	134.6
[M+Na-2H]-	196.03799	139.2
[M]+	175.06277	135.0
[M]-	175.06387	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe