CID 54717536

Schembl13917572

Structural Information

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

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

No literature data available for this compound.

Patent stripe

patents stripe