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]+ 187.09648 145.8
[M+Na]+ 209.07842 151.6
[M-H]- 185.08192 146.4
[M+NH4]+ 204.12302 167.8
[M+K]+ 225.05236 153.9
[M+H-H2O]+ 169.08646 140.7
[M+HCOO]- 231.08740 161.4
[M+CH3COO]- 245.10305 182.5
[M+Na-2H]- 207.06387 154.2
[M]+ 186.08865 161.1
[M]- 186.08975 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