CID 273829

8-oxabicyclo[3.2.1]octane-3-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C1CC2CC(CC1O2)C(=O)O
InChI
InChI=1S/C8H12O3/c9-8(10)5-3-6-1-2-7(4-5)11-6/h5-7H,1-4H2,(H,9,10)
InChIKey
PQTLQJVGJFXEET-UHFFFAOYSA-N
Compound name
8-oxabicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

156.07864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 131.0
[M+Na]+ 179.067858 136.9
[M-H]- 155.071364 132.7
[M+NH4]+ 174.112463 153.2
[M+K]+ 195.041798 136.6
[M+H-H2O]+ 139.075900 126.9
[M+HCOO]- 201.076841 147.8
[M+CH3COO]- 215.092491 173.0
[M+Na-2H]- 177.053306 136.1
[M]+ 156.07809142 128.3
[M]- 156.07918858 128.3
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