CID 3451450

618427-60-4

Structural Information

Molecular Formula
C25H23N3O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C4C5=CC=CC=C5OC4=C3)OC)SC(=C2C)C
InChI
InChI=1S/C25H23N3O4S2/c1-5-28-24(30)22-13(2)14(3)34-23(22)27-25(28)33-12-21(29)26-17-11-19-16(10-20(17)31-4)15-8-6-7-9-18(15)32-19/h6-11H,5,12H2,1-4H3,(H,26,29)
InChIKey
KWYKXTHFRZFFIH-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.113 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12028 217.4
[M+Na]+ 516.10222 230.8
[M-H]- 492.10572 227.0
[M+NH4]+ 511.14682 229.2
[M+K]+ 532.07616 225.3
[M+H-H2O]+ 476.11026 212.0
[M+HCOO]- 538.11120 229.4
[M+CH3COO]- 552.12685 227.5
[M+Na-2H]- 514.08767 217.2
[M]+ 493.11245 232.3
[M]- 493.11355 232.3
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.