CID 138039631

Ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)C12CC(C1)(OC2)CO
InChI
InChI=1S/C9H14O4/c1-2-12-7(11)8-3-9(4-8,5-10)13-6-8/h10H,2-6H2,1H3
InChIKey
LMIQLELWPTXRQG-UHFFFAOYSA-N
Compound name
ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

186.0892 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 145.8
[M+Na]+ 209.078418 151.6
[M-H]- 185.081924 146.4
[M+NH4]+ 204.123023 167.8
[M+K]+ 225.052358 153.9
[M+H-H2O]+ 169.086460 140.7
[M+HCOO]- 231.087401 161.4
[M+CH3COO]- 245.103051 182.5
[M+Na-2H]- 207.063866 154.2
[M]+ 186.08865142 161.1
[M]- 186.08974858 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe