CID 122155377

6-bromo-8-(trifluoromethyl)-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C9H5BrF3NO2
SMILES
C1C(=O)NC2=CC(=CC(=C2O1)C(F)(F)F)Br
InChI
InChI=1S/C9H5BrF3NO2/c10-4-1-5(9(11,12)13)8-6(2-4)14-7(15)3-16-8/h1-2H,3H2,(H,14,15)
InChIKey
MIOKPGIGHPAXBJ-UHFFFAOYSA-N
Compound name
6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.9456 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.952876 156.6
[M+Na]+ 317.934818 169.3
[M-H]- 293.938324 158.3
[M+NH4]+ 312.979423 173.8
[M+K]+ 333.908758 157.9
[M+H-H2O]+ 277.942860 154.4
[M+HCOO]- 339.943801 168.2
[M+CH3COO]- 353.959451 193.9
[M+Na-2H]- 315.920266 163.4
[M]+ 294.94505142 169.8
[M]- 294.94614858 169.8
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

No patent data available for this compound.