CID 6475987

Chembl277322

Structural Information

Molecular Formula
C13H11F4NO3
SMILES
C/C=C/COC1(C2=C(C=CC(=C2)F)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H11F4NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+
InChIKey
FCNQTWYQUVGJRK-NSCUHMNNSA-N
Compound name
4-[(E)-but-2-enoxy]-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.0675 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07478 164.2
[M+Na]+ 328.05672 174.0
[M-H]- 304.06022 161.5
[M+NH4]+ 323.10132 179.1
[M+K]+ 344.03066 170.0
[M+H-H2O]+ 288.06476 154.7
[M+HCOO]- 350.06570 175.7
[M+CH3COO]- 364.08135 199.3
[M+Na-2H]- 326.04217 169.4
[M]+ 305.06695 159.8
[M]- 305.06805 159.8
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.