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: 758
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]+	179.14305	143.0
[M+Na]+	201.12499	145.3
[M-H]-	177.12849	138.5
[M+NH4]+	196.16959	169.8
[M+K]+	217.09893	142.4
[M+H-H2O]+	161.13303	137.3
[M+HCOO]-	223.13397	149.7
[M+CH3COO]-	237.14962	152.2
[M+Na-2H]-	199.11044	153.0
[M]+	178.13522	142.3
[M]-	178.13632	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe