CID 3596762

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

Structural Information

Molecular Formula
C9H7F3N2O2
SMILES
C1C(=O)NC2=CC(=CC(=C2O1)N)C(F)(F)F
InChI
InChI=1S/C9H7F3N2O2/c10-9(11,12)4-1-5(13)8-6(2-4)14-7(15)3-16-8/h1-2H,3,13H2,(H,14,15)
InChIKey
TWGPRVZKUXCWRK-UHFFFAOYSA-N
Compound name
8-amino-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.04596 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05324 145.9
[M+Na]+ 255.03518 155.2
[M-H]- 231.03868 144.3
[M+NH4]+ 250.07978 161.3
[M+K]+ 271.00912 151.9
[M+H-H2O]+ 215.04322 137.2
[M+HCOO]- 277.04416 159.9
[M+CH3COO]- 291.05981 188.7
[M+Na-2H]- 253.02063 151.8
[M]+ 232.04541 138.6
[M]- 232.04651 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.