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]+ 171.10158 136.6
[M+Na]+ 193.08352 141.8
[M-H]- 169.08702 133.0
[M+NH4]+ 188.12812 163.1
[M+K]+ 209.05746 141.3
[M+H-H2O]+ 153.09156 132.7
[M+HCOO]- 215.09250 145.9
[M+CH3COO]- 229.10815 147.6
[M+Na-2H]- 191.06897 149.8
[M]+ 170.09375 138.0
[M]- 170.09485 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