CID 53414279

914287-61-9

Structural Information

Molecular Formula
C12H9BrFNO2
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)F)C(=O)CBr
InChI
InChI=1S/C12H9BrFNO2/c1-7-11(10(16)6-13)12(15-17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKey
QNAKAKIYJGTXHV-UHFFFAOYSA-N
Compound name
2-bromo-1-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

296.98007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.987346 158.0
[M+Na]+ 319.969288 171.0
[M-H]- 295.972794 166.0
[M+NH4]+ 315.013893 176.5
[M+K]+ 335.943228 160.8
[M+H-H2O]+ 279.977330 156.5
[M+HCOO]- 341.978271 177.8
[M+CH3COO]- 355.993921 198.1
[M+Na-2H]- 317.954736 162.2
[M]+ 296.97952142 178.4
[M]- 296.98061858 178.4
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