CID 123126

1-acetyladamantane

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC(=O)C12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3

InChIKey

DACIGVIOAFXPHW-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 760
Patents: 178.13577 Da
Monoisotopic Mass: 2.5
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]+	179.143046	143.0
[M+Na]+	201.124988	145.3
[M-H]-	177.128494	138.5
[M+NH4]+	196.169593	169.8
[M+K]+	217.098928	142.4
[M+H-H2O]+	161.133030	137.3
[M+HCOO]-	223.133971	149.7
[M+CH3COO]-	237.149621	152.2
[M+Na-2H]-	199.110436	153.0
[M]+	178.13522142	142.3
[M]-	178.13631858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe