CID 54717373

Schembl13917343

Structural Information

Molecular Formula
C17H17ClFN3O4
SMILES
CCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H17ClFN3O4/c1-2-12-15-21-13(14(23)17(25)22(15)5-6-26-12)16(24)20-8-9-3-4-11(19)10(18)7-9/h3-4,7,12,23H,2,5-6,8H2,1H3,(H,20,24)
InChIKey
JYDRFSRAQUBAOP-UHFFFAOYSA-N
Compound name
N-[(3-chloro-4-fluorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

381.08917 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09645 186.7
[M+Na]+ 404.07839 196.3
[M-H]- 380.08189 190.0
[M+NH4]+ 399.12299 195.8
[M+K]+ 420.05233 191.2
[M+H-H2O]+ 364.08643 176.9
[M+HCOO]- 426.08737 197.2
[M+CH3COO]- 440.10302 218.6
[M+Na-2H]- 402.06384 188.5
[M]+ 381.08862 189.2
[M]- 381.08972 189.2
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