CID 3339836

618441-57-9

Structural Information

Molecular Formula
C26H20Cl2N6OS2
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)CNC5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H20Cl2N6OS2/c27-18-6-10-20(11-7-18)29-14-23-32-33-26(34(23)21-12-8-19(28)9-13-21)37-16-24(35)31-25-30-22(15-36-25)17-4-2-1-3-5-17/h1-13,15,29H,14,16H2,(H,30,31,35)
InChIKey
OSSURXWBECMZGC-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0517 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.05898 222.4
[M+Na]+ 589.04092 233.2
[M-H]- 565.04442 234.2
[M+NH4]+ 584.08552 227.2
[M+K]+ 605.01486 223.1
[M+H-H2O]+ 549.04896 213.2
[M+HCOO]- 611.04990 227.1
[M+CH3COO]- 625.06555 229.8
[M+Na-2H]- 587.02637 220.0
[M]+ 566.05115 230.7
[M]- 566.05225 230.7
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.