CID 485912

Chembl280029

Structural Information

Molecular Formula
C15H7ClF3NO3
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(C#CC3=COC=C3)C(F)(F)F
InChI
InChI=1S/C15H7ClF3NO3/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
OAWBFZSANHFLAR-UHFFFAOYSA-N
Compound name
6-chloro-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

341.00665 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01393 168.7
[M+Na]+ 363.99587 182.4
[M-H]- 339.99937 168.9
[M+NH4]+ 359.04047 181.4
[M+K]+ 379.96981 174.1
[M+H-H2O]+ 324.00391 154.3
[M+HCOO]- 386.00485 173.0
[M+CH3COO]- 400.02050 177.7
[M+Na-2H]- 361.98132 172.1
[M]+ 341.00610 161.9
[M]- 341.00720 161.9
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.