CID 4460706

4-methyl-1,2-cyclohexanedimethanol

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CC1CCC(C(C1)CO)CO

InChI

InChI=1S/C9H18O2/c1-7-2-3-8(5-10)9(4-7)6-11/h7-11H,2-6H2,1H3

InChIKey

VLTRIBKOTVZSAS-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-4-methylcyclohexyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 158.13068 Da
Monoisotopic Mass: 1.2
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	136.4
[M+Na]+	181.119898	141.7
[M-H]-	157.123404	136.8
[M+NH4]+	176.164503	156.3
[M+K]+	197.093838	139.8
[M+H-H2O]+	141.127940	131.7
[M+HCOO]-	203.128881	154.0
[M+CH3COO]-	217.144531	173.5
[M+Na-2H]-	179.105346	139.3
[M]+	158.13013142	131.9
[M]-	158.13122858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe