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]+ 233.053236 145.9
[M+Na]+ 255.035178 155.2
[M-H]- 231.038684 144.3
[M+NH4]+ 250.079783 161.3
[M+K]+ 271.009118 151.9
[M+H-H2O]+ 215.043220 137.2
[M+HCOO]- 277.044161 159.9
[M+CH3COO]- 291.059811 188.7
[M+Na-2H]- 253.020626 151.8
[M]+ 232.04541142 138.6
[M]- 232.04650858 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.