CID 475471

5-fluoro-4-hex-1-ynyl-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H13F4NO2
SMILES
CCCCC#CC1(C2=C(C=CC=C2F)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C15H13F4NO2/c1-2-3-4-5-9-14(15(17,18)19)12-10(16)7-6-8-11(12)20-13(21)22-14/h6-8H,2-4H2,1H3,(H,20,21)
InChIKey
HWEMQAMORYOMBW-UHFFFAOYSA-N
Compound name
5-fluoro-4-hex-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.08823 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09551 163.9
[M+Na]+ 338.07745 175.2
[M-H]- 314.08095 159.7
[M+NH4]+ 333.12205 176.7
[M+K]+ 354.05139 168.3
[M+H-H2O]+ 298.08549 148.7
[M+HCOO]- 360.08643 170.2
[M+CH3COO]- 374.10208 207.6
[M+Na-2H]- 336.06290 167.2
[M]+ 315.08768 153.7
[M]- 315.08878 153.7
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

No patent data available for this compound.