CID 5188479

763114-72-3

Structural Information

Molecular Formula

C₂₀H₂₁N₅O₃S

SMILES

COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CN=CC=C3)OC

InChI

InChI=1S/C20H21N5O3S/c1-4-8-25-19(14-6-5-7-21-12-14)23-24-20(25)29-13-18(26)22-15-9-16(27-2)11-17(10-15)28-3/h4-7,9-12H,1,8,13H2,2-3H3,(H,22,26)

InChIKey

UITDJXPNEMUXRU-UHFFFAOYSA-N

Compound name

N-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.143776	197.2
[M+Na]+	434.125718	205.4
[M-H]-	410.129224	202.5
[M+NH4]+	429.170323	204.3
[M+K]+	450.099658	199.0
[M+H-H2O]+	394.133760	186.3
[M+HCOO]-	456.134701	212.5
[M+CH3COO]-	470.150351	224.3
[M+Na-2H]-	432.111166	196.2
[M]+	411.13595142	203.6
[M]-	411.13704858	203.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.