CID 1390255

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

Structural Information

Molecular Formula
C21H15Cl2N5OS
SMILES
C1=CC(=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)Cl
InChI
InChI=1S/C21H15Cl2N5OS/c22-15-1-5-17(6-2-15)25-19(29)13-30-21-27-26-20(14-9-11-24-12-10-14)28(21)18-7-3-16(23)4-8-18/h1-12H,13H2,(H,25,29)
InChIKey
LGAIRLSMYNSQHY-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-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

455.03745 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.04473 200.8
[M+Na]+ 478.02667 210.8
[M-H]- 454.03017 208.3
[M+NH4]+ 473.07127 207.3
[M+K]+ 494.00061 201.5
[M+H-H2O]+ 438.03471 189.5
[M+HCOO]- 500.03565 206.6
[M+CH3COO]- 514.05130 208.9
[M+Na-2H]- 476.01212 200.3
[M]+ 455.03690 206.3
[M]- 455.03800 206.3
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.