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 196.9
[M+Na]+ 465.10256 207.4
[M+NH4]+ 460.14716 203.4
[M+K]+ 481.07650 199.4
[M-H]- 441.10606 200.5
[M+Na-2H]- 463.08801 201.1
[M]+ 442.11279 200.1
[M]- 442.11389 200.1
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.