CID 475472

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

Structural Information

Molecular Formula
C15H13F4NO2
SMILES
CC(C)CC#CC1(C2=C(C=CC=C2F)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C15H13F4NO2/c1-9(2)5-4-8-14(15(17,18)19)12-10(16)6-3-7-11(12)20-13(21)22-14/h3,6-7,9H,5H2,1-2H3,(H,20,21)
InChIKey
VAJKCBXHJDWCCT-UHFFFAOYSA-N
Compound name
5-fluoro-4-(4-methylpent-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09551 164.6
[M+Na]+ 338.07745 175.5
[M-H]- 314.08095 160.4
[M+NH4]+ 333.12205 177.3
[M+K]+ 354.05139 169.1
[M+H-H2O]+ 298.08549 149.5
[M+HCOO]- 360.08643 169.9
[M+CH3COO]- 374.10208 208.4
[M+Na-2H]- 336.06290 166.7
[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.