CID 54717582

Schembl13917634

Structural Information

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

11
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

No literature data available for this compound.

Patent stripe

patents stripe