CID 475397

6-chloro-4-(2-cyclopropylethynyl)-8-fluoro-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H8ClF4NO2
SMILES
C1CC1C#CC2(C3=C(C(=CC(=C3)Cl)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H8ClF4NO2/c15-8-5-9-11(10(16)6-8)20-12(21)22-13(9,14(17,18)19)4-3-7-1-2-7/h5-7H,1-2H2,(H,20,21)
InChIKey
KHCUXFYAUCRPAZ-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethynyl)-8-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

333.01797 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02525 155.7
[M+Na]+ 356.00719 174.0
[M-H]- 332.01069 157.0
[M+NH4]+ 351.05179 166.2
[M+K]+ 371.98113 163.0
[M+H-H2O]+ 316.01523 143.9
[M+HCOO]- 378.01617 160.5
[M+CH3COO]- 392.03182 210.1
[M+Na-2H]- 353.99264 160.9
[M]+ 333.01742 150.8
[M]- 333.01852 150.8
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

patents stripe