CID 2060046

476486-26-7

Structural Information

Molecular Formula
C24H18Cl3N3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C24H18Cl3N3O2S2/c25-13-5-8-15(9-6-13)30-23(32)21-16-3-1-2-4-19(16)34-22(21)29-24(30)33-12-20(31)28-18-10-7-14(26)11-17(18)27/h5-11H,1-4,12H2,(H,28,31)
InChIKey
WMYZJABHZKBWDX-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.9906 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.99788 216.0
[M+Na]+ 571.97982 227.0
[M-H]- 547.98332 223.5
[M+NH4]+ 567.02442 225.0
[M+K]+ 587.95376 218.6
[M+H-H2O]+ 531.98786 210.0
[M+HCOO]- 593.98880 211.3
[M+CH3COO]- 608.00445 223.1
[M+Na-2H]- 569.96527 214.4
[M]+ 548.99005 224.5
[M]- 548.99115 224.5
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.