CID 485918

Chembl430123

Structural Information

Molecular Formula
C15H7F4NO3
SMILES
C1=CC2=C(C=C1F)C(OC(=O)N2)(C#CC3=COC=C3)C(F)(F)F
InChI
InChI=1S/C15H7F4NO3/c16-10-1-2-12-11(7-10)14(15(17,18)19,23-13(21)20-12)5-3-9-4-6-22-8-9/h1-2,4,6-8H,(H,20,21)
InChIKey
GMFUVFBPCXHIBM-UHFFFAOYSA-N
Compound name
6-fluoro-4-[2-(furan-3-yl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0362 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04348 164.7
[M+Na]+ 348.02542 177.5
[M-H]- 324.02892 163.6
[M+NH4]+ 343.07002 177.0
[M+K]+ 363.99936 170.5
[M+H-H2O]+ 308.03346 149.0
[M+HCOO]- 370.03440 172.1
[M+CH3COO]- 384.05005 173.5
[M+Na-2H]- 346.01087 168.0
[M]+ 325.03565 154.8
[M]- 325.03675 154.8
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

No patent data available for this compound.