CID 14093555

104654-66-2

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

COC(=O)C1(CCCCC1)CO

InChI

InChI=1S/C9H16O3/c1-12-8(11)9(7-10)5-3-2-4-6-9/h10H,2-7H2,1H3

InChIKey

MQCJOSOCKDEXMV-UHFFFAOYSA-N

Compound name

methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 172.10994 Da
Monoisotopic Mass: 1.3
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]+	173.117216	138.8
[M+Na]+	195.099158	143.6
[M-H]-	171.102664	140.3
[M+NH4]+	190.143763	160.1
[M+K]+	211.073098	143.1
[M+H-H2O]+	155.107200	134.2
[M+HCOO]-	217.108141	157.3
[M+CH3COO]-	231.123791	174.7
[M+Na-2H]-	193.084606	143.4
[M]+	172.10939142	135.8
[M]-	172.11048858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe