CID 1051800

578757-57-0

Structural Information

Molecular Formula

C₂₀H₂₁N₅O₂S

SMILES

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CN=CC=C3

InChI

InChI=1S/C20H21N5O2S/c1-4-10-25-19(15-6-5-9-21-12-15)23-24-20(25)28-13-18(26)22-16-11-14(2)7-8-17(16)27-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,26)

InChIKey

UGDXZCYCPHJSEX-UHFFFAOYSA-N

Compound name

N-(2-methoxy-5-methylphenyl)-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: 395.1416 Da
Monoisotopic Mass: 2.8
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]+	396.148876	194.6
[M+Na]+	418.130818	203.2
[M-H]-	394.134324	199.9
[M+NH4]+	413.175423	202.6
[M+K]+	434.104758	196.0
[M+H-H2O]+	378.138860	183.8
[M+HCOO]-	440.139801	209.7
[M+CH3COO]-	454.155451	222.2
[M+Na-2H]-	416.116266	193.3
[M]+	395.14105142	199.7
[M]-	395.14214858	199.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.