CID 1287266

476483-97-3

Structural Information

Molecular Formula
C23H19Cl2N5OS
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)C
InChI
InChI=1S/C23H19Cl2N5OS/c1-14-11-15(2)21(19(25)12-14)27-20(31)13-32-23-29-28-22(16-7-9-26-10-8-16)30(23)18-5-3-17(24)4-6-18/h3-12H,13H2,1-2H3,(H,27,31)
InChIKey
WDLUTJIFIVDGIY-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.06873 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07601 211.1
[M+Na]+ 506.05795 221.8
[M-H]- 482.06145 219.0
[M+NH4]+ 501.10255 217.0
[M+K]+ 522.03189 212.2
[M+H-H2O]+ 466.06599 199.9
[M+HCOO]- 528.06693 216.2
[M+CH3COO]- 542.08258 218.9
[M+Na-2H]- 504.04340 208.1
[M]+ 483.06818 218.0
[M]- 483.06928 218.0
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.