CID 485924

Chembl17608

Structural Information

Molecular Formula
C15H6F5NO3
SMILES
C1=CC(=C(C2=C1NC(=O)OC2(C#CC3=COC=C3)C(F)(F)F)F)F
InChI
InChI=1S/C15H6F5NO3/c16-9-1-2-10-11(12(9)17)14(15(18,19)20,24-13(22)21-10)5-3-8-4-6-23-7-8/h1-2,4,6-7H,(H,21,22)
InChIKey
NHTVUSWAKRSQMP-UHFFFAOYSA-N
Compound name
5,6-difluoro-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

343.0268 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.03408 165.8
[M+Na]+ 366.01602 179.4
[M-H]- 342.01952 163.9
[M+NH4]+ 361.06062 177.6
[M+K]+ 381.98996 172.2
[M+H-H2O]+ 326.02406 149.6
[M+HCOO]- 388.02500 172.3
[M+CH3COO]- 402.04065 209.6
[M+Na-2H]- 364.00147 168.1
[M]+ 343.02625 155.3
[M]- 343.02735 155.3
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.