CID 52918385

Apr-246

Structural Information

Molecular Formula

C₁₀H₁₇NO₃

SMILES

COCC1(C(=O)C2CCN1CC2)CO

InChI

InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3

InChIKey

BGBNULCRKBVAKL-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 101
References: 516
Patents: 199.12085 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]+	200.12813	145.0
[M+Na]+	222.11007	150.4
[M-H]-	198.11357	139.2
[M+NH4]+	217.15467	168.9
[M+K]+	238.08401	148.5
[M+H-H2O]+	182.11811	140.3
[M+HCOO]-	244.11905	154.6
[M+CH3COO]-	258.13470	186.9
[M+Na-2H]-	220.09552	155.9
[M]+	199.12030	147.7
[M]-	199.12140	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe