CID 16073610

Chembl377047

Structural Information

Molecular Formula
C21H18ClN5OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC4=C3N=CC=C4)C)Cl
InChI
InChI=1S/C21H18ClN5OS/c1-13-8-9-17(16(22)11-13)24-19(28)12-29-21-26-25-14(2)27(21)18-7-3-5-15-6-4-10-23-20(15)18/h3-11H,12H2,1-2H3,(H,24,28)
InChIKey
CZKQFEVEHFVORD-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[(5-methyl-4-quinolin-8-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.09207 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09935 198.8
[M+Na]+ 446.08129 210.7
[M-H]- 422.08479 205.6
[M+NH4]+ 441.12589 207.9
[M+K]+ 462.05523 201.7
[M+H-H2O]+ 406.08933 188.6
[M+HCOO]- 468.09027 209.7
[M+CH3COO]- 482.10592 208.3
[M+Na-2H]- 444.06674 199.8
[M]+ 423.09152 206.4
[M]- 423.09262 206.4
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.