CID 155943521

1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
CC12CC(C1)C(CO2)C(=O)O
InChI
InChI=1S/C8H12O3/c1-8-2-5(3-8)6(4-11-8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey
YUGFNARVBCPMRC-UHFFFAOYSA-N
Compound name
1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 138.5
[M+Na]+ 179.06786 143.5
[M-H]- 155.07136 137.3
[M+NH4]+ 174.11246 157.1
[M+K]+ 195.04180 146.7
[M+H-H2O]+ 139.07590 130.8
[M+HCOO]- 201.07684 149.8
[M+CH3COO]- 215.09249 181.4
[M+Na-2H]- 177.05331 149.1
[M]+ 156.07809 149.9
[M]- 156.07919 149.9
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.