CID 15293

2612-32-0

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

C1CCC(CC1)C(CO)CO

InChI

InChI=1S/C9H18O2/c10-6-9(7-11)8-4-2-1-3-5-8/h8-11H,1-7H2

InChIKey

CMNVSZHIHFLQFS-UHFFFAOYSA-N

Compound name

2-cyclohexylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 154
Patents: 158.13068 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]+	159.137956	137.9
[M+Na]+	181.119898	140.9
[M-H]-	157.123404	137.5
[M+NH4]+	176.164503	156.9
[M+K]+	197.093838	139.4
[M+H-H2O]+	141.127940	132.6
[M+HCOO]-	203.128881	154.4
[M+CH3COO]-	217.144531	172.0
[M+Na-2H]-	179.105346	140.7
[M]+	158.13013142	131.9
[M]-	158.13122858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe