CID 577541

2,3,4,5,6,7-hexahydro-1h-1-benzazonine-2,7-dione

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1CCC(=O)NC2=CC=CC=C2C(=O)C1

InChI

InChI=1S/C12H13NO2/c14-11-7-3-4-8-12(15)13-10-6-2-1-5-9(10)11/h1-2,5-6H,3-4,7-8H2,(H,13,15)

InChIKey

QYWBVSRVOJXMFZ-UHFFFAOYSA-N

Compound name

3,4,5,6-tetrahydro-1H-1-benzazonine-2,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 9
Patents: 203.09464 Da
Monoisotopic Mass: 1.2
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]+	204.101916	190.5
[M+Na]+	226.083858	190.8
[M-H]-	202.087364	189.8
[M+NH4]+	221.128463	190.0
[M+K]+	242.057798	189.4
[M+H-H2O]+	186.091900	181.3
[M+HCOO]-	248.092841	190.8
[M+CH3COO]-	262.108491	191.5
[M+Na-2H]-	224.069306	192.6
[M]+	203.09409142	190.3
[M]-	203.09518858	190.3

Literature stripe

literature stripe

Patent stripe

patents stripe