CID 54684208

Schembl2205364

Structural Information

Molecular Formula
C17H17FN4O4
SMILES
CC(=O)N1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1
InChI
InChI=1S/C17H17FN4O4/c1-10(23)21-6-7-22-13(9-21)20-14(15(24)17(22)26)16(25)19-8-11-2-4-12(18)5-3-11/h2-5,24H,6-9H2,1H3,(H,19,25)
InChIKey
BWKFAYDTJPUHAH-UHFFFAOYSA-N
Compound name
8-acetyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.12338 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13066 182.8
[M+Na]+ 383.11260 190.5
[M-H]- 359.11610 184.0
[M+NH4]+ 378.15720 191.2
[M+K]+ 399.08654 185.5
[M+H-H2O]+ 343.12064 171.8
[M+HCOO]- 405.12158 196.6
[M+CH3COO]- 419.13723 215.9
[M+Na-2H]- 381.09805 184.4
[M]+ 360.12283 180.9
[M]- 360.12393 180.9
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