CID 7538443

N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1h-1,2,4-triazol-3-yl]sulfanyl]acetamide

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H22N4OS/c1-4-15-5-7-16(8-6-15)19-22-20(24-23-19)26-12-18(25)21-17-10-13(2)9-14(3)11-17/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKey
PSJVIOBOAOSNIY-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

366.15143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.158706 187.9
[M+Na]+ 389.140648 196.1
[M-H]- 365.144154 193.2
[M+NH4]+ 384.185253 198.0
[M+K]+ 405.114588 188.4
[M+H-H2O]+ 349.148690 178.3
[M+HCOO]- 411.149631 202.5
[M+CH3COO]- 425.165281 197.1
[M+Na-2H]- 387.126096 186.2
[M]+ 366.15088142 190.3
[M]- 366.15197858 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe