CID 18936312

167405-30-3

Structural Information

Molecular Formula
C6H4F3NO2
SMILES
CC1=COC(=N1)C(=O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO2/c1-3-2-12-5(10-3)4(11)6(7,8)9/h2H,1H3
InChIKey
JZQUPBRFMXXGEB-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(4-methyl-1,3-oxazol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

179.01941 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02669 128.4
[M+Na]+ 202.00863 138.6
[M-H]- 178.01213 128.2
[M+NH4]+ 197.05323 147.8
[M+K]+ 217.98257 138.5
[M+H-H2O]+ 162.01667 120.8
[M+HCOO]- 224.01761 147.4
[M+CH3COO]- 238.03326 178.0
[M+Na-2H]- 199.99408 134.0
[M]+ 179.01886 126.8
[M]- 179.01996 126.8
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