CID 1617937

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

Structural Information

Molecular Formula
C20H14Br2N4O2S3
SMILES
C1=CC(=CC=C1NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=C(C=C3)Br)C#N)Br
InChI
InChI=1S/C20H14Br2N4O2S3/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
CUIZKCMPWXWSEV-UHFFFAOYSA-N
Compound name
2-[[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(4-bromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.86456 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.87184 170.3
[M+Na]+ 618.85378 182.4
[M-H]- 594.85728 176.7
[M+NH4]+ 613.89838 179.8
[M+K]+ 634.82772 163.8
[M+H-H2O]+ 578.86182 170.8
[M+HCOO]- 640.86276 176.0
[M+CH3COO]- 654.87841 179.4
[M+Na-2H]- 616.83923 173.8
[M]+ 595.86401 197.5
[M]- 595.86511 197.5
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.