CID 2735531

4-(bromoacetyl)-5-methyl-3-phenylisoxazole

Structural Information

Molecular Formula
C12H10BrNO2
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)CBr
InChI
InChI=1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
QKOOGOQWNSWJFQ-UHFFFAOYSA-N
Compound name
2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

278.9895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.99678 154.4
[M+Na]+ 301.97872 166.7
[M-H]- 277.98222 163.5
[M+NH4]+ 297.02332 173.5
[M+K]+ 317.95266 156.9
[M+H-H2O]+ 261.98676 153.8
[M+HCOO]- 323.98770 175.3
[M+CH3COO]- 338.00335 194.5
[M+Na-2H]- 299.96417 160.0
[M]+ 278.98895 175.6
[M]- 278.99005 175.6
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