CID 54692314

Schembl2899908

Structural Information

Molecular Formula
C19H20FN3O6S
SMILES
C1CS(=O)(=O)CCC1N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H20FN3O6S/c20-13-3-1-12(2-4-13)11-21-7-8-22-15(17(21)25)16(24)18(26)23(19(22)27)14-5-9-30(28,29)10-6-14/h1-4,14,24H,5-11H2
InChIKey
KZYSRIHPDAHBAB-UHFFFAOYSA-N
Compound name
7-(1,1-dioxothian-4-yl)-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

6
Patents

437.10568 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11296 197.9
[M+Na]+ 460.09490 207.4
[M-H]- 436.09840 201.8
[M+NH4]+ 455.13950 205.7
[M+K]+ 476.06884 201.2
[M+H-H2O]+ 420.10294 187.0
[M+HCOO]- 482.10388 204.5
[M+CH3COO]- 496.11953 224.2
[M+Na-2H]- 458.08035 197.4
[M]+ 437.10513 197.5
[M]- 437.10623 197.5
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