CID 1591600

2-[(4-cyano-3-{[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(3,4-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C20H12Cl4N4O2S3
SMILES
C1=CC(=C(C=C1NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC(=C(C=C3)Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C20H12Cl4N4O2S3/c21-13-3-1-10(5-15(13)23)26-17(29)8-31-19-12(7-25)20(33-28-19)32-9-18(30)27-11-2-4-14(22)16(24)6-11/h1-6H,8-9H2,(H,26,29)(H,27,30)
InChIKey
IBINVVVEKGSUCW-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.88763 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.89491 228.4
[M+Na]+ 598.87685 238.5
[M-H]- 574.88035 233.7
[M+NH4]+ 593.92145 234.9
[M+K]+ 614.85079 230.0
[M+H-H2O]+ 558.88489 219.4
[M+HCOO]- 620.88583 216.8
[M+CH3COO]- 634.90148 232.1
[M+Na-2H]- 596.86230 222.8
[M]+ 575.88708 229.1
[M]- 575.88818 229.1
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.