CID 485948

Chembl17919

Structural Information

Molecular Formula
C14H12F5NO3
SMILES
CC(=CCOC1(C2=C(C=CC(=C2F)F)NC(=O)O1)C(F)(F)F)C
InChI
InChI=1S/C14H12F5NO3/c1-7(2)5-6-22-13(14(17,18)19)10-9(20-12(21)23-13)4-3-8(15)11(10)16/h3-5H,6H2,1-2H3,(H,20,21)
InChIKey
PPGRXNRTCAGUJG-UHFFFAOYSA-N
Compound name
5,6-difluoro-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

337.07373 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08101 171.4
[M+Na]+ 360.06295 181.5
[M-H]- 336.06645 167.7
[M+NH4]+ 355.10755 185.2
[M+K]+ 376.03689 177.5
[M+H-H2O]+ 320.07099 161.3
[M+HCOO]- 382.07193 180.5
[M+CH3COO]- 396.08758 207.3
[M+Na-2H]- 358.04840 173.7
[M]+ 337.07318 165.9
[M]- 337.07428 165.9
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.