CID 137943495

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

Structural Information

Molecular Formula
C7H7F3O3
SMILES
C1C2(CC1(OC2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H7F3O3/c8-7(9,10)5-1-6(2-5,4(11)12)13-3-5/h1-3H2,(H,11,12)
InChIKey
BPSXYCOUTNFRPG-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

196.03473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04201 145.3
[M+Na]+ 219.02395 152.8
[M-H]- 195.02745 142.7
[M+NH4]+ 214.06855 166.9
[M+K]+ 234.99789 154.2
[M+H-H2O]+ 179.03199 138.9
[M+HCOO]- 241.03293 156.9
[M+CH3COO]- 255.04858 182.9
[M+Na-2H]- 217.00940 153.8
[M]+ 196.03418 154.9
[M]- 196.03528 154.9
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

patents stripe