CID 475388

4-(2-cyclopropylethynyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H9F6NO3
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)OC(F)(F)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C15H9F6NO3/c16-14(17,18)13(6-5-8-1-2-8)10-7-9(24-15(19,20)21)3-4-11(10)22-12(23)25-13/h3-4,7-8H,1-2H2,(H,22,23)
InChIKey
GBVDKAFHFXJKIV-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

365.04868 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05596 165.3
[M+Na]+ 388.03790 181.6
[M-H]- 364.04140 163.9
[M+NH4]+ 383.08250 173.3
[M+K]+ 404.01184 172.4
[M+H-H2O]+ 348.04594 151.2
[M+HCOO]- 410.04688 170.4
[M+CH3COO]- 424.06253 215.0
[M+Na-2H]- 386.02335 170.5
[M]+ 365.04813 156.9
[M]- 365.04923 156.9
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