CID 53485132

5h,6h,7h,8h,9h-cyclohepta[b]pyridine-5,9-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: 34
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]+	176.070596	130.4
[M+Na]+	198.052538	137.6
[M-H]-	174.056044	134.9
[M+NH4]+	193.097143	149.2
[M+K]+	214.026478	139.2
[M+H-H2O]+	158.060580	125.0
[M+HCOO]-	220.061521	150.6
[M+CH3COO]-	234.077171	181.5
[M+Na-2H]-	196.037986	137.8
[M]+	175.06277142	126.4
[M]-	175.06386858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe