CID 658991

16620-61-4

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

C1CC2C(=O)NCCN2C1

InChI

InChI=1S/C7H12N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h6H,1-5H2,(H,8,10)

InChIKey

JBIHMFNMKHDTEE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 223
Patents: 140.09496 Da
Monoisotopic Mass: -0.1
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

literature stripe

Patent stripe

patents stripe