CID 54686304

Chembl557854

Structural Information

Molecular Formula
C19H21FN4O4
SMILES
CC(=O)N1CCN2C(=O)C(=C(N=C2C1(C)C)C(=O)NCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C19H21FN4O4/c1-11(25)24-9-8-23-17(28)15(26)14(22-18(23)19(24,2)3)16(27)21-10-12-4-6-13(20)7-5-12/h4-7,26H,8-10H2,1-3H3,(H,21,27)
InChIKey
YMYKBPMPQKAKDN-UHFFFAOYSA-N
Compound name
8-acetyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

388.1547 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16198 191.1
[M+Na]+ 411.14392 199.9
[M-H]- 387.14742 192.6
[M+NH4]+ 406.18852 200.7
[M+K]+ 427.11786 195.1
[M+H-H2O]+ 371.15196 180.7
[M+HCOO]- 433.15290 204.2
[M+CH3COO]- 447.16855 222.7
[M+Na-2H]- 409.12937 192.2
[M]+ 388.15415 190.8
[M]- 388.15525 190.8
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