CID 155943665

2613385-92-3

Structural Information

Molecular Formula
C8H9F3O3
SMILES
C1CC2CC1C(O2)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3O3/c9-8(10,11)7(6(12)13)4-1-2-5(3-4)14-7/h4-5H,1-3H2,(H,12,13)
InChIKey
ZEEPMUOFNYFPOM-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane-3-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 140.0
[M+Na]+ 233.03960 148.3
[M-H]- 209.04310 138.5
[M+NH4]+ 228.08420 163.8
[M+K]+ 249.01354 147.3
[M+H-H2O]+ 193.04764 135.6
[M+HCOO]- 255.04858 154.2
[M+CH3COO]- 269.06423 180.5
[M+Na-2H]- 231.02505 144.5
[M]+ 210.04983 135.9
[M]- 210.05093 135.9
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.