CID 135392984

2-oxabicyclo[2.2.2]octane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC2(CCC1OC2)C(=O)O
InChI
InChI=1S/C8H12O3/c9-7(10)8-3-1-6(2-4-8)11-5-8/h6H,1-5H2,(H,9,10)
InChIKey
GMJTZQUTKHEYDW-UHFFFAOYSA-N
Compound name
2-oxabicyclo[2.2.2]octane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 130.4
[M+Na]+ 179.06786 134.8
[M-H]- 155.07136 126.7
[M+NH4]+ 174.11246 155.5
[M+K]+ 195.04180 134.7
[M+H-H2O]+ 139.07590 126.6
[M+HCOO]- 201.07684 140.2
[M+CH3COO]- 215.09249 141.6
[M+Na-2H]- 177.05331 143.3
[M]+ 156.07809 131.1
[M]- 156.07919 131.1
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