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]+ 295.95288 156.6
[M+Na]+ 317.93482 169.3
[M-H]- 293.93832 158.3
[M+NH4]+ 312.97942 173.8
[M+K]+ 333.90876 157.9
[M+H-H2O]+ 277.94286 154.4
[M+HCOO]- 339.94380 168.2
[M+CH3COO]- 353.95945 193.9
[M+Na-2H]- 315.92027 163.4
[M]+ 294.94505 169.8
[M]- 294.94615 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.