CID 54692296

Schembl2892046

Structural Information

Molecular Formula
C18H15FN4O4S
SMILES
C1CN2C(=C(C(=O)N(C2=O)CC3=CSC=N3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C18H15FN4O4S/c19-12-3-1-11(2-4-12)7-21-5-6-22-14(16(21)25)15(24)17(26)23(18(22)27)8-13-9-28-10-20-13/h1-4,9-10,24H,5-8H2
InChIKey
GUZKYPFHJIGQJY-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1,3-thiazol-4-ylmethyl)-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

402.0798 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08708 192.3
[M+Na]+ 425.06902 204.0
[M-H]- 401.07252 196.5
[M+NH4]+ 420.11362 200.7
[M+K]+ 441.04296 196.4
[M+H-H2O]+ 385.07706 182.1
[M+HCOO]- 447.07800 202.8
[M+CH3COO]- 461.09365 201.3
[M+Na-2H]- 423.05447 190.4
[M]+ 402.07925 194.9
[M]- 402.08035 194.9
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

patents stripe