CID 93616

8-propionyl-3,8-diazabicyclo(3.2.1)octane

Structural Information

Molecular Formula

C₉H₁₆N₂O

SMILES

CCC(=O)N1CC2CCNC1C2

InChI

InChI=1S/C9H16N2O/c1-2-9(12)11-6-7-3-4-10-8(11)5-7/h7-8,10H,2-6H2,1H3

InChIKey

WBIVDDQUIOYQLE-UHFFFAOYSA-N

Compound name

1-(2,7-diazabicyclo[3.2.1]octan-7-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 168.12627 Da
Monoisotopic Mass: 0.4
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]+	169.133546	139.9
[M+Na]+	191.115488	145.5
[M-H]-	167.118994	137.9
[M+NH4]+	186.160093	160.4
[M+K]+	207.089428	143.2
[M+H-H2O]+	151.123530	133.6
[M+HCOO]-	213.124471	154.4
[M+CH3COO]-	227.140121	176.6
[M+Na-2H]-	189.100936	143.1
[M]+	168.12572142	135.1
[M]-	168.12681858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe