CID 1979062

573973-11-2

Structural Information

Molecular Formula

C₁₈H₁₈BrN₅OS

SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C)C3=CC=NC=C3

InChI

InChI=1S/C18H18BrN5OS/c1-3-24-17(13-6-8-20-9-7-13)22-23-18(24)26-11-16(25)21-15-5-4-14(19)10-12(15)2/h4-10H,3,11H2,1-2H3,(H,21,25)

InChIKey

YGSUKVHRWSQYJS-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-methylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 431.04153 Da
Monoisotopic Mass: 3.1
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]+	432.048806	181.0
[M+Na]+	454.030748	193.4
[M-H]-	430.034254	189.2
[M+NH4]+	449.075353	192.4
[M+K]+	470.004688	179.2
[M+H-H2O]+	414.038790	178.2
[M+HCOO]-	476.039731	195.0
[M+CH3COO]-	490.055381	192.8
[M+Na-2H]-	452.016196	183.1
[M]+	431.04098142	203.5
[M]-	431.04207858	203.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.