CID 604828

189940-04-3

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(14)4-15-7/h1-3H,4H2,(H,13,14)
InChIKey
LRZVYXWBGNCLDB-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

217.03506 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.042336 140.7
[M+Na]+ 240.024278 150.0
[M-H]- 216.027784 139.4
[M+NH4]+ 235.068883 157.1
[M+K]+ 255.998218 147.2
[M+H-H2O]+ 200.032320 132.2
[M+HCOO]- 262.033261 154.4
[M+CH3COO]- 276.048911 182.9
[M+Na-2H]- 238.009726 148.1
[M]+ 217.03451142 134.8
[M]- 217.03560858 134.8
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

patents stripe