CID 155820298

4-methyl-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H9F3O3
SMILES
CC12CC(C1)(OC2C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H9F3O3/c1-6-2-7(3-6,5(12)13)14-4(6)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKey
KSNRJJWMMOFMDF-UHFFFAOYSA-N
Compound name
4-methyl-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.05038 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05766 150.0
[M+Na]+ 233.03960 157.8
[M-H]- 209.04310 147.6
[M+NH4]+ 228.08420 171.4
[M+K]+ 249.01354 159.1
[M+H-H2O]+ 193.04764 143.9
[M+HCOO]- 255.04858 161.2
[M+CH3COO]- 269.06423 186.9
[M+Na-2H]- 231.02505 157.5
[M]+ 210.04983 160.2
[M]- 210.05093 160.2
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.