CID 21766554

Octahydropyrrolo[1,2-a]pyrimidin-4-one

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

C1CC2NCCC(=O)N2C1

InChI

InChI=1S/C7H12N2O/c10-7-3-4-8-6-2-1-5-9(6)7/h6,8H,1-5H2

InChIKey

MDECOVZIPQEVGE-UHFFFAOYSA-N

Compound name

2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 140.09496 Da
Monoisotopic Mass: -0.3
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]+	141.102236	130.2
[M+Na]+	163.084178	136.4
[M-H]-	139.087684	129.7
[M+NH4]+	158.128783	151.0
[M+K]+	179.058118	134.1
[M+H-H2O]+	123.092220	123.5
[M+HCOO]-	185.093161	146.5
[M+CH3COO]-	199.108811	169.2
[M+Na-2H]-	161.069626	134.5
[M]+	140.09441142	123.3
[M]-	140.09550858	123.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe