CID 2397642

Chembl377752

Structural Information

Molecular Formula
C23H18Cl2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18Cl2N4OS/c1-15-6-12-18(13-7-15)29-22(16-8-10-17(24)11-9-16)27-28-23(29)31-14-21(30)26-20-5-3-2-4-19(20)25/h2-13H,14H2,1H3,(H,26,30)
InChIKey
OUCHMFZHWJPGRO-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.05783 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.06511 207.6
[M+Na]+ 491.04705 217.7
[M-H]- 467.05055 216.5
[M+NH4]+ 486.09165 215.3
[M+K]+ 507.02099 208.2
[M+H-H2O]+ 451.05509 197.1
[M+HCOO]- 513.05603 214.1
[M+CH3COO]- 527.07168 216.0
[M+Na-2H]- 489.03250 205.3
[M]+ 468.05728 214.0
[M]- 468.05838 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.