CID 54717390

Chembl4128715

Structural Information

Molecular Formula
C17H17ClFN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)Cl)C
InChI
InChI=1S/C17H17ClFN3O4/c1-17(2)16-21-12(13(23)15(25)22(16)5-6-26-17)14(24)20-8-9-3-4-10(19)7-11(9)18/h3-4,7,23H,5-6,8H2,1-2H3,(H,20,24)
InChIKey
RWCACWKLMSUOFC-UHFFFAOYSA-N
Compound name
N-[(2-chloro-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

1
References

9
Patents

381.08917 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09645 184.9
[M+Na]+ 404.07839 195.5
[M-H]- 380.08189 188.6
[M+NH4]+ 399.12299 196.1
[M+K]+ 420.05233 190.9
[M+H-H2O]+ 364.08643 175.8
[M+HCOO]- 426.08737 195.5
[M+CH3COO]- 440.10302 218.1
[M+Na-2H]- 402.06384 188.2
[M]+ 381.08862 187.8
[M]- 381.08972 187.8
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

patents stripe