CID 1980034

577999-30-5

Structural Information

Molecular Formula
C18H20N4O4S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)SC(=C2C)C
InChI
InChI=1S/C18H20N4O4S3/c1-4-22-17(24)15-10(2)11(3)28-16(15)21-18(22)27-9-14(23)20-12-5-7-13(8-6-12)29(19,25)26/h5-8H,4,9H2,1-3H3,(H,20,23)(H2,19,25,26)
InChIKey
ACCIQHQGNKTRHF-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.06467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.07195 202.6
[M+Na]+ 475.05389 212.6
[M-H]- 451.05739 206.7
[M+NH4]+ 470.09849 211.9
[M+K]+ 491.02783 203.6
[M+H-H2O]+ 435.06193 196.1
[M+HCOO]- 497.06287 208.6
[M+CH3COO]- 511.07852 231.2
[M+Na-2H]- 473.03934 203.7
[M]+ 452.06412 208.9
[M]- 452.06522 208.9
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

No patent data available for this compound.