CID 54717384

Schembl13917356

Structural Information

Molecular Formula
C17H17BrFN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3)F)Br)C
InChI
InChI=1S/C17H17BrFN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-11(19)10(18)7-9/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKey
UDZUQQVSVDFKDO-UHFFFAOYSA-N
Compound name
N-[(3-bromo-4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

425.03864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04592 187.4
[M+Na]+ 448.02786 199.0
[M-H]- 424.03136 193.3
[M+NH4]+ 443.07246 199.7
[M+K]+ 464.00180 187.8
[M+H-H2O]+ 408.03590 183.9
[M+HCOO]- 470.03684 200.2
[M+CH3COO]- 484.05249 222.1
[M+Na-2H]- 446.01331 191.7
[M]+ 425.03809 206.5
[M]- 425.03919 206.5
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

patents stripe