CID 389169

Nsc684853

Structural Information

Molecular Formula
C11H5F6NO2
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H5F6NO2/c12-10(13,14)7(11(15,16)17)8-18-6-4-2-1-3-5(6)9(19)20-8/h1-4,7H
InChIKey
XPIWZDDRQLUQTO-UHFFFAOYSA-N
Compound name
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.02246 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02974 156.9
[M+Na]+ 320.01168 168.2
[M-H]- 296.01518 153.8
[M+NH4]+ 315.05628 170.7
[M+K]+ 335.98562 164.9
[M+H-H2O]+ 280.01972 145.4
[M+HCOO]- 342.02066 168.3
[M+CH3COO]- 356.03631 200.2
[M+Na-2H]- 317.99713 163.3
[M]+ 297.02191 151.3
[M]- 297.02301 151.3
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.