CID 54717431

Schembl13917407

Structural Information

Molecular Formula
C19H18FN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C#C)C
InChI
InChI=1S/C19H18FN3O4/c1-4-11-9-13(20)6-5-12(11)10-21-16(25)14-15(24)17(26)23-7-8-27-19(2,3)18(23)22-14/h1,5-6,9,24H,7-8,10H2,2-3H3,(H,21,25)
InChIKey
LPKMHKBVBZXKGI-UHFFFAOYSA-N
Compound name
N-[(2-ethynyl-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

0
References

9
Patents

371.12814 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13542 185.8
[M+Na]+ 394.11736 197.1
[M-H]- 370.12086 186.4
[M+NH4]+ 389.16196 194.5
[M+K]+ 410.09130 190.3
[M+H-H2O]+ 354.12540 169.8
[M+HCOO]- 416.12634 194.8
[M+CH3COO]- 430.14199 223.0
[M+Na-2H]- 392.10281 186.8
[M]+ 371.12759 180.2
[M]- 371.12869 180.2
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