CID 54717432

Schembl13917408

Structural Information

Molecular Formula
C20H20FN3O5
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C#CCO)C
InChI
InChI=1S/C20H20FN3O5/c1-20(2)19-23-15(16(26)18(28)24(19)7-9-29-20)17(27)22-11-13-5-6-14(21)10-12(13)4-3-8-25/h5-6,10,25-26H,7-9,11H2,1-2H3,(H,22,27)
InChIKey
VEEOGKORHBWURP-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]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

8
Patents

401.1387 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14598 193.7
[M+Na]+ 424.12792 204.1
[M-H]- 400.13142 193.0
[M+NH4]+ 419.17252 200.8
[M+K]+ 440.10186 197.4
[M+H-H2O]+ 384.13596 177.9
[M+HCOO]- 446.13690 201.3
[M+CH3COO]- 460.15255 224.7
[M+Na-2H]- 422.11337 194.1
[M]+ 401.13815 188.1
[M]- 401.13925 188.1
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

No patent data available for this compound.