CID 46864123

Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

COC(=O)C12CCC(CC1)(CC2)CO

InChI

InChI=1S/C11H18O3/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h12H,2-8H2,1H3

InChIKey

CNDFZCWNUACFHZ-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 198.1256 Da
Monoisotopic Mass: 1.0
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]+	199.132876	148.1
[M+Na]+	221.114818	152.2
[M-H]-	197.118324	143.3
[M+NH4]+	216.159423	174.6
[M+K]+	237.088758	150.2
[M+H-H2O]+	181.122860	143.9
[M+HCOO]-	243.123801	157.5
[M+CH3COO]-	257.139451	184.8
[M+Na-2H]-	219.100266	159.2
[M]+	198.12505142	149.4
[M]-	198.12614858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe