CID 68379842

3-(2,2,2-trifluoro-ethyl)-isoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H4F3NO3
SMILES
C1=C(ON=C1CC(F)(F)F)C(=O)O
InChI
InChI=1S/C6H4F3NO3/c7-6(8,9)2-3-1-4(5(11)12)13-10-3/h1H,2H2,(H,11,12)
InChIKey
NYWNUQITNJYVJT-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02161 132.0
[M+Na]+ 218.00355 141.6
[M-H]- 194.00705 130.3
[M+NH4]+ 213.04815 149.9
[M+K]+ 233.97749 141.1
[M+H-H2O]+ 178.01159 124.4
[M+HCOO]- 240.01253 149.7
[M+CH3COO]- 254.02818 177.4
[M+Na-2H]- 215.98900 137.2
[M]+ 195.01378 129.9
[M]- 195.01488 129.9
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