CID 138040554

4-methyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
CC12CCC(CC1)(OC2)C(=O)O
InChI
InChI=1S/C9H14O3/c1-8-2-4-9(5-3-8,7(10)11)12-6-8/h2-6H2,1H3,(H,10,11)
InChIKey
XZUJGDIGSWYGJS-UHFFFAOYSA-N
Compound name
4-methyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

170.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 136.6
[M+Na]+ 193.083518 141.8
[M-H]- 169.087024 133.0
[M+NH4]+ 188.128123 163.1
[M+K]+ 209.057458 141.3
[M+H-H2O]+ 153.091560 132.7
[M+HCOO]- 215.092501 145.9
[M+CH3COO]- 229.108151 147.6
[M+Na-2H]- 191.068966 149.8
[M]+ 170.09375142 138.0
[M]- 170.09484858 138.0
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