CID 2782932

5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H5F6NO3
SMILES
C1=CC(=CC=C1C2=NC(=C(O2)C(F)(F)F)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H5F6NO3/c13-11(14,15)6-3-1-5(2-4-6)9-19-7(10(20)21)8(22-9)12(16,17)18/h1-4H,(H,20,21)
InChIKey
AOEAEYCNEQBSCN-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

325.01736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02464 161.5
[M+Na]+ 348.00658 172.3
[M-H]- 324.01008 159.9
[M+NH4]+ 343.05118 174.2
[M+K]+ 363.98052 169.0
[M+H-H2O]+ 308.01462 150.6
[M+HCOO]- 370.01556 173.8
[M+CH3COO]- 384.03121 202.0
[M+Na-2H]- 345.99203 163.7
[M]+ 325.01681 155.8
[M]- 325.01791 155.8
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