CID 1894468

2-[(3-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-cyano-5-isothiazolyl)sulfanyl]-n-(4-chlorophenyl)acetamide

Structural Information

Molecular Formula
C20H14Cl2N4O2S3
SMILES
C1=CC(=CC=C1NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=C(C=C3)Cl)C#N)Cl
InChI
InChI=1S/C20H14Cl2N4O2S3/c21-12-1-5-14(6-2-12)24-17(27)10-29-19-16(9-23)20(31-26-19)30-11-18(28)25-15-7-3-13(22)4-8-15/h1-8H,10-11H2,(H,24,27)(H,25,28)
InChIKey
TZNZETRZVDYPQC-UHFFFAOYSA-N
Compound name
2-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.9656 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.97288 222.7
[M+Na]+ 530.95482 232.9
[M-H]- 506.95832 229.3
[M+NH4]+ 525.99942 230.8
[M+K]+ 546.92876 223.2
[M+H-H2O]+ 490.96286 211.1
[M+HCOO]- 552.96380 219.4
[M+CH3COO]- 566.97945 227.9
[M+Na-2H]- 528.94027 219.4
[M]+ 507.96505 223.0
[M]- 507.96615 223.0
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.