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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.