CID 5157192

618880-43-6

Structural Information

Molecular Formula
C23H20ClN5OS
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C23H20ClN5OS/c1-2-16-5-3-4-6-20(16)26-21(30)15-31-23-28-27-22(17-11-13-25-14-12-17)29(23)19-9-7-18(24)8-10-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKey
BKWPIWPSOKOFTB-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.1077 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11498 204.8
[M+Na]+ 472.09692 213.9
[M-H]- 448.10042 212.9
[M+NH4]+ 467.14152 211.1
[M+K]+ 488.07086 204.6
[M+H-H2O]+ 432.10496 193.2
[M+HCOO]- 494.10590 215.2
[M+CH3COO]- 508.12155 212.9
[M+Na-2H]- 470.08237 204.0
[M]+ 449.10715 209.8
[M]- 449.10825 209.8
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.