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

11
Patents

296.98007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.98735 158.0
[M+Na]+ 319.96929 171.0
[M-H]- 295.97279 166.0
[M+NH4]+ 315.01389 176.5
[M+K]+ 335.94323 160.8
[M+H-H2O]+ 279.97733 156.5
[M+HCOO]- 341.97827 177.8
[M+CH3COO]- 355.99392 198.1
[M+Na-2H]- 317.95474 162.2
[M]+ 296.97952 178.4
[M]- 296.98062 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