CID 54692300

Schembl2895253

Structural Information

Molecular Formula
C18H20FN3O4S
SMILES
CCSCCN1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=C(C=C3)F)O
InChI
InChI=1S/C18H20FN3O4S/c1-2-27-10-9-22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)11-12-3-5-13(19)6-4-12/h3-6,23H,2,7-11H2,1H3
InChIKey
YFBSMRCSZBSKGS-UHFFFAOYSA-N
Compound name
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

393.11584 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12312 190.3
[M+Na]+ 416.10506 200.5
[M-H]- 392.10856 191.6
[M+NH4]+ 411.14966 198.9
[M+K]+ 432.07900 193.3
[M+H-H2O]+ 376.11310 180.1
[M+HCOO]- 438.11404 199.7
[M+CH3COO]- 452.12969 219.2
[M+Na-2H]- 414.09051 189.2
[M]+ 393.11529 193.9
[M]- 393.11639 193.9
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

No patent data available for this compound.