CID 703011

1,3-adamantanedimethanol

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

C1C2CC3(CC1CC(C2)(C3)CO)CO

InChI

InChI=1S/C12H20O2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10,13-14H,1-8H2

InChIKey

RABVYVVNRHVXPJ-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)-1-adamantyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1993
Patents: 196.14633 Da
Monoisotopic Mass: 1.3
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]+	197.153606	149.6
[M+Na]+	219.135548	152.6
[M-H]-	195.139054	142.8
[M+NH4]+	214.180153	176.5
[M+K]+	235.109488	148.5
[M+H-H2O]+	179.143590	144.1
[M+HCOO]-	241.144531	154.3
[M+CH3COO]-	255.160181	157.9
[M+Na-2H]-	217.120996	161.0
[M]+	196.14578142	148.9
[M]-	196.14687858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe