CID 1417942

2-{[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-ethoxyphenyl)acetamide

Structural Information

Molecular Formula
C23H20ClN5O2S
SMILES
CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C23H20ClN5O2S/c1-2-31-20-6-4-3-5-19(20)26-21(30)15-32-23-28-27-22(16-11-13-25-14-12-16)29(23)18-9-7-17(24)8-10-18/h3-14H,2,15H2,1H3,(H,26,30)
InChIKey
NJIQDSTYUNWQHF-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.10263 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10991 207.2
[M+Na]+ 488.09185 215.9
[M-H]- 464.09535 215.3
[M+NH4]+ 483.13645 212.6
[M+K]+ 504.06579 207.3
[M+H-H2O]+ 448.09989 195.4
[M+HCOO]- 510.10083 217.7
[M+CH3COO]- 524.11648 215.1
[M+Na-2H]- 486.07730 206.7
[M]+ 465.10208 213.4
[M]- 465.10318 213.4
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.