CID 2739753

5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H6F3NO3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=C(N=CO2)C(=O)O
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)15-5-18-9/h1-5H,(H,16,17)
InChIKey
CGOSBKOCNUXOHB-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

257.02997 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.037246 148.7
[M+Na]+ 280.019188 158.6
[M-H]- 256.022694 150.5
[M+NH4]+ 275.063793 164.0
[M+K]+ 295.993128 156.2
[M+H-H2O]+ 240.027230 139.9
[M+HCOO]- 302.028171 166.3
[M+CH3COO]- 316.043821 189.4
[M+Na-2H]- 278.004636 152.8
[M]+ 257.02942142 146.7
[M]- 257.03051858 146.7
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