CID 278777

Nsc128701

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

CC1C2=C(CC(=O)NC2=O)C(=O)N1

InChI

InChI=1S/C8H8N2O3/c1-3-6-4(7(12)9-3)2-5(11)10-8(6)13/h3H,2H2,1H3,(H,9,12)(H,10,11,13)

InChIKey

AUXVOKFDPRBZMU-UHFFFAOYSA-N

Compound name

3-methyl-3,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.0535 Da
Monoisotopic Mass: -1.5
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]+	181.060776	136.4
[M+Na]+	203.042718	146.1
[M-H]-	179.046224	136.0
[M+NH4]+	198.087323	155.6
[M+K]+	219.016658	142.2
[M+H-H2O]+	163.050760	130.9
[M+HCOO]-	225.051701	153.1
[M+CH3COO]-	239.067351	175.6
[M+Na-2H]-	201.028166	139.0
[M]+	180.05295142	132.3
[M]-	180.05404858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.