CID 36585

Ketone, 3-adamantyl hydroxymethyl

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)CO

InChI

InChI=1S/C12H18O2/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,13H,1-7H2

InChIKey

DJSXPNOHKQWGIH-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-2-hydroxyethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 194.13068 Da
Monoisotopic Mass: 1.9
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]+	195.13796	146.3
[M+Na]+	217.11990	148.2
[M-H]-	193.12340	140.4
[M+NH4]+	212.16450	171.8
[M+K]+	233.09384	145.2
[M+H-H2O]+	177.12794	141.0
[M+HCOO]-	239.12888	151.7
[M+CH3COO]-	253.14453	154.8
[M+Na-2H]-	215.10535	156.2
[M]+	194.13013	145.5
[M]-	194.13123	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe