CID 54692275

Schembl2898139

Structural Information

Molecular Formula
C21H19FN4O3
SMILES
C1CN2C(=C(C(=O)N=C2NCC3=CC=CC=C3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H19FN4O3/c22-16-8-6-15(7-9-16)13-25-10-11-26-17(20(25)29)18(27)19(28)24-21(26)23-12-14-4-2-1-3-5-14/h1-9,27H,10-13H2,(H,23,24,28)
InChIKey
ZGSFYLHWENQFTK-UHFFFAOYSA-N
Compound name
6-(benzylamino)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

394.1441 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15138 195.0
[M+Na]+ 417.13332 203.3
[M-H]- 393.13682 199.1
[M+NH4]+ 412.17792 201.7
[M+K]+ 433.10726 195.5
[M+H-H2O]+ 377.14136 181.9
[M+HCOO]- 439.14230 210.0
[M+CH3COO]- 453.15795 202.8
[M+Na-2H]- 415.11877 198.1
[M]+ 394.14355 192.7
[M]- 394.14465 192.7
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