CID 172416259

2-(trifluoromethyl)oxetane-2-carboxylic acid

Structural Information

Molecular Formula
C5H5F3O3
SMILES
C1COC1(C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H5F3O3/c6-5(7,8)4(3(9)10)1-2-11-4/h1-2H2,(H,9,10)
InChIKey
JATJTGSJMZIFIX-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)oxetane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.01907 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.026346 127.9
[M+Na]+ 193.008288 134.6
[M-H]- 169.011794 127.4
[M+NH4]+ 188.052893 141.6
[M+K]+ 208.982228 138.2
[M+H-H2O]+ 153.016330 117.5
[M+HCOO]- 215.017271 143.2
[M+CH3COO]- 229.032921 176.5
[M+Na-2H]- 190.993736 134.6
[M]+ 170.01852142 132.3
[M]- 170.01961858 132.3
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.