CID 54676801

Schembl2895486

Structural Information

Molecular Formula
C19H20FN3O4S
SMILES
C1CSCCC1N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H20FN3O4S/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)14-5-9-28-10-6-14/h1-4,14,24H,5-11H2
InChIKey
JXQOVBUWEBPESQ-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

405.11584 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12312 193.8
[M+Na]+ 428.10506 201.9
[M-H]- 404.10856 197.3
[M+NH4]+ 423.14966 201.1
[M+K]+ 444.07900 194.6
[M+H-H2O]+ 388.11310 182.5
[M+HCOO]- 450.11404 200.0
[M+CH3COO]- 464.12969 201.0
[M+Na-2H]- 426.09051 191.8
[M]+ 405.11529 191.0
[M]- 405.11639 191.0
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