CID 17796842

2-oxabicyclo[2.2.2]octane-3-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC2CCC1C(O2)C(=O)O
InChI
InChI=1S/C8H12O3/c9-8(10)7-5-1-3-6(11-7)4-2-5/h5-7H,1-4H2,(H,9,10)
InChIKey
ZPXWXKWWKDVFBK-UHFFFAOYSA-N
Compound name
2-oxabicyclo[2.2.2]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 128.9
[M+Na]+ 179.06786 133.1
[M-H]- 155.07136 125.2
[M+NH4]+ 174.11246 152.2
[M+K]+ 195.04180 133.1
[M+H-H2O]+ 139.07590 125.3
[M+HCOO]- 201.07684 138.8
[M+CH3COO]- 215.09249 140.0
[M+Na-2H]- 177.05331 140.4
[M]+ 156.07809 129.7
[M]- 156.07919 129.7
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.