CID 14290091

4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one

Structural Information

Molecular Formula
C7H8F3NO2
SMILES
CC(C)C1=NC(OC1=O)C(F)(F)F
InChI
InChI=1S/C7H8F3NO2/c1-3(2)4-5(12)13-6(11-4)7(8,9)10/h3,6H,1-2H3
InChIKey
TWLWBYBADKQLEE-UHFFFAOYSA-N
Compound name
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

195.05072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.057996 134.6
[M+Na]+ 218.039938 144.3
[M-H]- 194.043444 134.2
[M+NH4]+ 213.084543 153.6
[M+K]+ 234.013878 144.1
[M+H-H2O]+ 178.047980 127.2
[M+HCOO]- 240.048921 151.8
[M+CH3COO]- 254.064571 182.6
[M+Na-2H]- 216.025386 138.1
[M]+ 195.05017142 132.3
[M]- 195.05126858 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

literature stripe

Patent stripe

patents stripe