CID 1892320

618427-92-2

Structural Information

Molecular Formula
C21H22N4O3S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)N)SC4=C2CCCC4
InChI
InChI=1S/C21H22N4O3S2/c1-2-25-20(28)17-14-5-3-4-6-15(14)30-19(17)24-21(25)29-11-16(26)23-13-9-7-12(8-10-13)18(22)27/h7-10H,2-6,11H2,1H3,(H2,22,27)(H,23,26)
InChIKey
DIFSNZYNOKPDAV-UHFFFAOYSA-N
Compound name
4-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.11334 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12062 198.1
[M+Na]+ 465.10256 205.7
[M-H]- 441.10606 202.9
[M+NH4]+ 460.14716 208.6
[M+K]+ 481.07650 198.6
[M+H-H2O]+ 425.11060 190.9
[M+HCOO]- 487.11154 206.5
[M+CH3COO]- 501.12719 205.9
[M+Na-2H]- 463.08801 198.4
[M]+ 442.11279 202.0
[M]- 442.11389 202.0
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.