CID 475390

4-(2-cyclopropylethynyl)-5,8-difluoro-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H8F5NO2
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3NC(=O)O2)F)F)C(F)(F)F
InChI
InChI=1S/C14H8F5NO2/c15-8-3-4-9(16)11-10(8)13(14(17,18)19,22-12(21)20-11)6-5-7-1-2-7/h3-4,7H,1-2H2,(H,20,21)
InChIKey
YPLOYRHVNZYCII-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-5,8-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

317.04752 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05480 155.0
[M+Na]+ 340.03674 172.5
[M-H]- 316.04024 155.1
[M+NH4]+ 335.08134 165.1
[M+K]+ 356.01068 162.6
[M+H-H2O]+ 300.04478 141.6
[M+HCOO]- 362.04572 162.6
[M+CH3COO]- 376.06137 209.4
[M+Na-2H]- 338.02219 159.7
[M]+ 317.04697 147.1
[M]- 317.04807 147.1
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