CID 137964356

2-(trifluoromethyl)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C7H9F3O3
SMILES
C1CCOC(C1)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H9F3O3/c8-7(9,10)6(5(11)12)3-1-2-4-13-6/h1-4H2,(H,11,12)
InChIKey
TWIUVWBLDQWCKR-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.05038 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05766 146.1
[M+Na]+ 221.03960 152.3
[M+NH4]+ 216.08420 152.0
[M+K]+ 237.01354 147.8
[M-H]- 197.04310 142.4
[M+Na-2H]- 219.02505 148.3
[M]+ 198.04983 145.6
[M]- 198.05093 145.6
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.