CID 2024106

618879-64-4

Structural Information

Molecular Formula
C20H22N4O4S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)SC4=C2CCCC4
InChI
InChI=1S/C20H22N4O4S3/c1-2-24-19(26)17-14-5-3-4-6-15(14)30-18(17)23-20(24)29-11-16(25)22-12-7-9-13(10-8-12)31(21,27)28/h7-10H,2-6,11H2,1H3,(H,22,25)(H2,21,27,28)
InChIKey
ODECBTHRSXRMSL-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[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

478.08032 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08760 205.0
[M+Na]+ 501.06954 213.0
[M-H]- 477.07304 208.4
[M+NH4]+ 496.11414 213.8
[M+K]+ 517.04348 204.6
[M+H-H2O]+ 461.07758 199.1
[M+HCOO]- 523.07852 208.1
[M+CH3COO]- 537.09417 211.6
[M+Na-2H]- 499.05499 208.8
[M]+ 478.07977 208.7
[M]- 478.08087 208.7
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.