CID 573829

1,3-adamantanediol

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1C2CC3(CC1CC(C2)(C3)O)O

InChI

InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

InChIKey

MOLCWHCSXCKHAP-UHFFFAOYSA-N

Compound name

adamantane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3472
Patents: 168.11504 Da
Monoisotopic Mass: 0.8
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]+	169.122316	140.6
[M+Na]+	191.104258	144.5
[M-H]-	167.107764	134.2
[M+NH4]+	186.148863	168.6
[M+K]+	207.078198	140.9
[M+H-H2O]+	151.112300	135.5
[M+HCOO]-	213.113241	146.1
[M+CH3COO]-	227.128891	149.8
[M+Na-2H]-	189.089706	153.1
[M]+	168.11449142	139.4
[M]-	168.11558858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe