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 136.6
[M+Na]+ 221.03960 142.9
[M-H]- 197.04310 135.2
[M+NH4]+ 216.08420 155.4
[M+K]+ 237.01354 143.1
[M+H-H2O]+ 181.04764 130.1
[M+HCOO]- 243.04858 150.2
[M+CH3COO]- 257.06423 177.3
[M+Na-2H]- 219.02505 142.5
[M]+ 198.04983 129.4
[M]- 198.05093 129.4
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.