CID 54692297

Schembl2898441

Structural Information

Molecular Formula
C20H18FN3O4S
SMILES
C1CN2C(=C(C(=O)N(C2=O)CCC3=CC=CS3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C20H18FN3O4S/c21-14-5-3-13(4-6-14)12-22-9-10-23-16(18(22)26)17(25)19(27)24(20(23)28)8-7-15-2-1-11-29-15/h1-6,11,25H,7-10,12H2
InChIKey
BJGQFYSEXUQJCP-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-thiophen-2-ylethyl)-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

415.10022 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10750 196.2
[M+Na]+ 438.08944 206.9
[M-H]- 414.09294 201.3
[M+NH4]+ 433.13404 205.4
[M+K]+ 454.06338 199.3
[M+H-H2O]+ 398.09748 186.1
[M+HCOO]- 460.09842 207.3
[M+CH3COO]- 474.11407 205.1
[M+Na-2H]- 436.07489 193.5
[M]+ 415.09967 199.0
[M]- 415.10077 199.0
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

No patent data available for this compound.