CID 485949

Chembl275644

Structural Information

Molecular Formula
C12H8F5NO3
SMILES
C=CCOC1(C2=C(C=CC(=C2F)F)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C12H8F5NO3/c1-2-5-20-11(12(15,16)17)8-7(18-10(19)21-11)4-3-6(13)9(8)14/h2-4H,1,5H2,(H,18,19)
InChIKey
AUKPFWGUUPHRTN-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-prop-2-enoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.04242 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04970 162.3
[M+Na]+ 332.03164 173.4
[M-H]- 308.03514 158.8
[M+NH4]+ 327.07624 177.1
[M+K]+ 348.00558 169.2
[M+H-H2O]+ 292.03968 152.2
[M+HCOO]- 354.04062 173.0
[M+CH3COO]- 368.05627 201.1
[M+Na-2H]- 330.01709 166.7
[M]+ 309.04187 156.8
[M]- 309.04297 156.8
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.