CID 92845009

868585-36-8

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

C1CNC[C@@H]2[C@H]1C(=O)NC2

InChI

InChI=1S/C7H12N2O/c10-7-6-1-2-8-3-5(6)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m0/s1

InChIKey

XLHNWTSCXPCOMK-WDSKDSINSA-N

Compound name

(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.09496 Da
Monoisotopic Mass: -0.8
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]+	141.10224	130.9
[M+Na]+	163.08418	136.7
[M-H]-	139.08768	129.0
[M+NH4]+	158.12878	150.9
[M+K]+	179.05812	133.5
[M+H-H2O]+	123.09222	124.5
[M+HCOO]-	185.09316	145.6
[M+CH3COO]-	199.10881	142.1
[M+Na-2H]-	161.06963	134.8
[M]+	140.09441	122.2
[M]-	140.09551	122.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe