CID 16544

3-cyclohexene-1,1-dimethanol

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C1CC(CC=C1)(CO)CO

InChI

InChI=1S/C8H14O2/c9-6-8(7-10)4-2-1-3-5-8/h1-2,9-10H,3-7H2

InChIKey

YXEBFFWTZWGHEY-UHFFFAOYSA-N

Compound name

[1-(hydroxymethyl)cyclohex-3-en-1-yl]methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2916
Patents: 142.09938 Da
Monoisotopic Mass: 0.5
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]+	143.106656	131.0
[M+Na]+	165.088598	136.8
[M-H]-	141.092104	131.6
[M+NH4]+	160.133203	153.0
[M+K]+	181.062538	135.0
[M+H-H2O]+	125.096640	126.8
[M+HCOO]-	187.097581	150.4
[M+CH3COO]-	201.113231	167.3
[M+Na-2H]-	163.074046	137.8
[M]+	142.09883142	127.1
[M]-	142.09992858	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe