CID 1543108

499124-79-7

Structural Information

Molecular Formula
C24H23N5OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=NC=C4
InChI
InChI=1S/C24H23N5OS/c1-3-18-6-8-20(9-7-18)26-22(30)16-31-24-28-27-23(19-12-14-25-15-13-19)29(24)21-10-4-17(2)5-11-21/h4-15H,3,16H2,1-2H3,(H,26,30)
InChIKey
ZXUXIMQWAADESJ-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-2-[[4-(4-methylphenyl)-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

429.16232 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16960 203.5
[M+Na]+ 452.15154 211.7
[M-H]- 428.15504 211.6
[M+NH4]+ 447.19614 209.6
[M+K]+ 468.12548 203.0
[M+H-H2O]+ 412.15958 191.6
[M+HCOO]- 474.16052 218.2
[M+CH3COO]- 488.17617 211.6
[M+Na-2H]- 450.13699 202.7
[M]+ 429.16177 206.6
[M]- 429.16287 206.6
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.