CID 11567780

Chembl371213

Structural Information

Molecular Formula

C₂₀H₂₀N₄O₄S

SMILES

CNS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3

InChI

InChI=1S/C20H20N4O4S/c1-21-29(26,27)17-11-9-16(10-12-17)23-20(25)24-19-18(8-5-13-22-19)28-14-15-6-3-2-4-7-15/h2-13,21H,14H2,1H3,(H2,22,23,24,25)

InChIKey

BYVFQVHOGRSALB-UHFFFAOYSA-N

Compound name

1-[4-(methylsulfamoyl)phenyl]-3-(3-phenylmethoxy-2-pyridinyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 412.1205 Da
Monoisotopic Mass: 2.2
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]+	413.127776	193.4
[M+Na]+	435.109718	198.1
[M-H]-	411.113224	201.4
[M+NH4]+	430.154323	201.1
[M+K]+	451.083658	192.9
[M+H-H2O]+	395.117760	182.8
[M+HCOO]-	457.118701	212.3
[M+CH3COO]-	471.134351	226.0
[M+Na-2H]-	433.095166	199.4
[M]+	412.11995142	195.2
[M]-	412.12104858	195.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.