CID 54677935

Chembl4126289

Structural Information

Molecular Formula
C17H18FN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C17H18FN3O4/c1-17(2)16-20-12(13(22)15(24)21(16)7-8-25-17)14(23)19-9-10-3-5-11(18)6-4-10/h3-6,22H,7-9H2,1-2H3,(H,19,23)
InChIKey
PYYHHGCMPCSNFK-UHFFFAOYSA-N
Compound name
N-[(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

3
References

24
Patents

347.12814 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13542 180.2
[M+Na]+ 370.11736 189.2
[M-H]- 346.12086 183.7
[M+NH4]+ 365.16196 191.5
[M+K]+ 386.09130 185.9
[M+H-H2O]+ 330.12540 170.0
[M+HCOO]- 392.12634 195.2
[M+CH3COO]- 406.14199 213.2
[M+Na-2H]- 368.10281 184.4
[M]+ 347.12759 180.3
[M]- 347.12869 180.3
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