CID 3437263

618879-65-5

Structural Information

Molecular Formula
C20H20ClN3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)Cl)SC4=C2CCCC4
InChI
InChI=1S/C20H20ClN3O2S2/c1-2-24-19(26)17-14-5-3-4-6-15(14)28-18(17)23-20(24)27-11-16(25)22-13-9-7-12(21)8-10-13/h7-10H,2-6,11H2,1H3,(H,22,25)
InChIKey
FAMUGYDBFOLNOA-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.06854 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.07582 195.2
[M+Na]+ 456.05776 205.5
[M-H]- 432.06126 201.0
[M+NH4]+ 451.10236 208.2
[M+K]+ 472.03170 197.3
[M+H-H2O]+ 416.06580 188.9
[M+HCOO]- 478.06674 200.1
[M+CH3COO]- 492.08239 204.3
[M+Na-2H]- 454.04321 195.5
[M]+ 433.06799 202.3
[M]- 433.06909 202.3
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.