CID 485945

Chembl280315

Structural Information

Molecular Formula
C14H13F4NO3
SMILES
CC(=CCOC1(C2=C(C=CC(=C2)F)NC(=O)O1)C(F)(F)F)C
InChI
InChI=1S/C14H13F4NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKey
KVFRUSALQDGWFC-UHFFFAOYSA-N
Compound name
6-fluoro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.08316 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09044 168.5
[M+Na]+ 342.07238 177.6
[M-H]- 318.07588 165.8
[M+NH4]+ 337.11698 182.8
[M+K]+ 358.04632 174.0
[M+H-H2O]+ 302.08042 159.1
[M+HCOO]- 364.08136 178.7
[M+CH3COO]- 378.09701 203.2
[M+Na-2H]- 340.05783 172.1
[M]+ 319.08261 163.9
[M]- 319.08371 163.9
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

No patent data available for this compound.