CID 110650

Cyclooctane-1,4-diol

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

C1CCC(CCC(C1)O)O

InChI

InChI=1S/C8H16O2/c9-7-3-1-2-4-8(10)6-5-7/h7-10H,1-6H2

InChIKey

BIYRBPAUTLBNTB-UHFFFAOYSA-N

Compound name

cyclooctane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 545
Patents: 144.11504 Da
Monoisotopic Mass: 0.9
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]+	145.122316	141.2
[M+Na]+	167.104258	145.3
[M-H]-	143.107764	141.8
[M+NH4]+	162.148863	150.4
[M+K]+	183.078198	145.7
[M+H-H2O]+	127.112300	138.3
[M+HCOO]-	189.113241	149.3
[M+CH3COO]-	203.128891	216.1
[M+Na-2H]-	165.089706	141.6
[M]+	144.11449142	138.5
[M]-	144.11558858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe