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: 27
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]+	173.11722	139.2
[M+Na]+	195.09916	148.3
[M+NH4]+	190.14376	148.3
[M+K]+	211.07310	141.7
[M-H]-	171.10266	139.6
[M+Na-2H]-	193.08461	144.4
[M]+	172.10939	140.4
[M]-	172.11049	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe