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]+ 418.08898 195.9
[M+Na]+ 440.07092 208.1
[M-H]- 416.07442 204.7
[M+NH4]+ 435.11552 208.4
[M+K]+ 456.04486 204.6
[M+H-H2O]+ 400.07896 191.3
[M+HCOO]- 462.07990 207.0
[M+CH3COO]- 476.09555 206.9
[M+Na-2H]- 438.05637 195.1
[M]+ 417.08115 207.1
[M]- 417.08225 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.