CID 485911

6-chloro-4-[2-(2-furyl)ethynyl]-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H7ClF3NO3
SMILES
C1=COC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C15H7ClF3NO3/c16-9-3-4-12-11(8-9)14(15(17,18)19,23-13(21)20-12)6-5-10-2-1-7-22-10/h1-4,7-8H,(H,20,21)
InChIKey
RNTLPSPDXMIJMC-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(furan-2-yl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
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

patents stripe