CID 1156993

Chembl213755

Structural Information

Molecular Formula
C22H18ClN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H18ClN5OS/c1-15-6-8-17(9-7-15)28-21(16-10-12-24-13-11-16)26-27-22(28)30-14-20(29)25-19-5-3-2-4-18(19)23/h2-13H,14H2,1H3,(H,25,29)
InChIKey
RKGCEMULRNJJLA-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.09207 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09935 200.8
[M+Na]+ 458.08129 210.4
[M-H]- 434.08479 209.1
[M+NH4]+ 453.12589 207.6
[M+K]+ 474.05523 201.2
[M+H-H2O]+ 418.08933 189.4
[M+HCOO]- 480.09027 211.5
[M+CH3COO]- 494.10592 209.4
[M+Na-2H]- 456.06674 200.5
[M]+ 435.09152 205.5
[M]- 435.09262 205.5
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.