CID 54684172

Chembl550394

Structural Information

Molecular Formula
C17H19FN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C17H19FN4O3/c1-17(2)16-21-12(13(23)15(25)22(16)8-7-20-17)14(24)19-9-10-3-5-11(18)6-4-10/h3-6,20,23H,7-9H2,1-2H3,(H,19,24)
InChIKey
LZJPQUXPORHTNN-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

346.1441 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15138 181.4
[M+Na]+ 369.13332 190.0
[M-H]- 345.13682 181.5
[M+NH4]+ 364.17792 192.1
[M+K]+ 385.10726 184.0
[M+H-H2O]+ 329.14136 171.2
[M+HCOO]- 391.14230 194.4
[M+CH3COO]- 405.15795 211.3
[M+Na-2H]- 367.11877 184.7
[M]+ 346.14355 178.2
[M]- 346.14465 178.2
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