CID 1248903

618427-56-8

Structural Information

Molecular Formula
C19H19N3O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC4=C(C=C3)OCO4)SC(=C2C)C
InChI
InChI=1S/C19H19N3O4S2/c1-4-22-18(24)16-10(2)11(3)28-17(16)21-19(22)27-8-15(23)20-12-5-6-13-14(7-12)26-9-25-13/h5-7H,4,8-9H2,1-3H3,(H,20,23)
InChIKey
FICXCXDZZVEBBY-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.0817 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.088976 195.9
[M+Na]+ 440.070918 208.1
[M-H]- 416.074424 204.7
[M+NH4]+ 435.115523 208.4
[M+K]+ 456.044858 204.6
[M+H-H2O]+ 400.078960 191.3
[M+HCOO]- 462.079901 207.0
[M+CH3COO]- 476.095551 206.9
[M+Na-2H]- 438.056366 195.1
[M]+ 417.08115142 207.1
[M]- 417.08224858 207.1
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.