CID 167720190

Sodium 1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylate

Structural Information

Molecular Formula
C9H14O4
SMILES
C1CC2(CCC1(CO2)C(=O)O)CO
InChI
InChI=1S/C9H14O4/c10-5-9-3-1-8(2-4-9,6-13-9)7(11)12/h10H,1-6H2,(H,11,12)
InChIKey
BECHUAVNDBMGCJ-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 140.1
[M+Na]+ 209.07842 144.8
[M-H]- 185.08192 135.0
[M+NH4]+ 204.12302 165.1
[M+K]+ 225.05236 144.1
[M+H-H2O]+ 169.08646 136.5
[M+HCOO]- 231.08740 148.0
[M+CH3COO]- 245.10305 150.3
[M+Na-2H]- 207.06387 153.1
[M]+ 186.08865 141.4
[M]- 186.08975 141.4
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

No patent data available for this compound.