CID 1150544

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

Structural Information

Molecular Formula
C17H17N5O2S
SMILES
CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC)C3=CC=NC=C3
InChI
InChI=1S/C17H17N5O2S/c1-22-16(12-7-9-18-10-8-12)20-21-17(22)25-11-15(23)19-13-3-5-14(24-2)6-4-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKey
QVVGVKZEIMTUDY-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

355.1103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.117576 181.6
[M+Na]+ 378.099518 190.5
[M-H]- 354.103024 187.1
[M+NH4]+ 373.144123 191.1
[M+K]+ 394.073458 184.6
[M+H-H2O]+ 338.107560 171.2
[M+HCOO]- 400.108501 197.6
[M+CH3COO]- 414.124151 191.4
[M+Na-2H]- 376.084966 182.6
[M]+ 355.10975142 186.1
[M]- 355.11084858 186.1
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

No patent data available for this compound.