CID 979795

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

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H19ClN4O2S/c1-30-18-13-11-16(12-14-18)25-21(29)15-31-23-27-26-22(19-9-5-6-10-20(19)24)28(23)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,29)
InChIKey
GTZPOCNZDNAERW-UHFFFAOYSA-N
Compound name
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09174 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.099016 204.7
[M+Na]+ 473.080958 213.5
[M-H]- 449.084464 214.1
[M+NH4]+ 468.125563 212.1
[M+K]+ 489.054898 205.2
[M+H-H2O]+ 433.089000 193.6
[M+HCOO]- 495.089941 216.6
[M+CH3COO]- 509.105591 213.3
[M+Na-2H]- 471.066406 204.0
[M]+ 450.09119142 210.6
[M]- 450.09228858 210.6
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.