CID 1996831

587002-96-8

Structural Information

Molecular Formula
C20H21N5O3S
SMILES
COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)OC
InChI
InChI=1S/C20H21N5O3S/c1-4-9-25-19(17-7-5-6-8-21-17)23-24-20(25)29-13-18(26)22-14-10-15(27-2)12-16(11-14)28-3/h4-8,10-12H,1,9,13H2,2-3H3,(H,22,26)
InChIKey
FZFMKANUOKDAHG-UHFFFAOYSA-N
Compound name
N-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14378 197.5
[M+Na]+ 434.12572 210.1
[M+NH4]+ 429.17032 202.0
[M+K]+ 450.09966 203.4
[M-H]- 410.12922 200.5
[M+Na-2H]- 432.11117 204.3
[M]+ 411.13595 200.3
[M]- 411.13705 200.3
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.