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]+ 356.11758 181.6
[M+Na]+ 378.09952 190.5
[M-H]- 354.10302 187.1
[M+NH4]+ 373.14412 191.1
[M+K]+ 394.07346 184.6
[M+H-H2O]+ 338.10756 171.2
[M+HCOO]- 400.10850 197.6
[M+CH3COO]- 414.12415 191.4
[M+Na-2H]- 376.08497 182.6
[M]+ 355.10975 186.1
[M]- 355.11085 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.