CID 3703907

618441-51-3

Structural Information

Molecular Formula
C25H23ClN4OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C(=CC=C4)Cl)C
InChI
InChI=1S/C25H23ClN4OS2/c1-17-11-13-20(14-12-17)32-15-23-28-29-25(30(23)19-7-4-3-5-8-19)33-16-24(31)27-22-10-6-9-21(26)18(22)2/h3-14H,15-16H2,1-2H3,(H,27,31)
InChIKey
HVYORWABIRFGOU-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1002 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.10748 214.0
[M+Na]+ 517.08942 230.2
[M+NH4]+ 512.13402 221.6
[M+K]+ 533.06336 218.0
[M-H]- 493.09292 221.8
[M+Na-2H]- 515.07487 224.0
[M]+ 494.09965 219.9
[M]- 494.10075 219.9
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.