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

16
Patents

217.03506 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04234 140.7
[M+Na]+ 240.02428 150.0
[M-H]- 216.02778 139.4
[M+NH4]+ 235.06888 157.1
[M+K]+ 255.99822 147.2
[M+H-H2O]+ 200.03232 132.2
[M+HCOO]- 262.03326 154.4
[M+CH3COO]- 276.04891 182.9
[M+Na-2H]- 238.00973 148.1
[M]+ 217.03451 134.8
[M]- 217.03561 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