CID 11073869

Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

COC(=O)C1CCC(CC1)CO

InChI

InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3

InChIKey

KOGYKIDJFOMAOF-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 587
Patents: 172.10994 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]+	173.117216	138.1
[M+Na]+	195.099158	143.0
[M-H]-	171.102664	139.6
[M+NH4]+	190.143763	157.7
[M+K]+	211.073098	142.3
[M+H-H2O]+	155.107200	132.8
[M+HCOO]-	217.108141	156.7
[M+CH3COO]-	231.123791	176.3
[M+Na-2H]-	193.084606	141.0
[M]+	172.10939142	135.2
[M]-	172.11048858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe