CID 86141019

99300-69-3

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₃S

SMILES

CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)N

InChI

InChI=1S/C13H14N4O3S/c1-9-3-2-4-10(7-9)16-11-5-6-15-8-12(11)21(19,20)17-13(14)18/h2-8H,1H3,(H,15,16)(H3,14,17,18)

InChIKey

DBBHHKUWIVRBAN-UHFFFAOYSA-N

Compound name

[4-(3-methylanilino)-3-pyridinyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 306.07867 Da
Monoisotopic Mass: 1.5
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]+	307.085946	166.7
[M+Na]+	329.067888	173.5
[M-H]-	305.071394	171.9
[M+NH4]+	324.112493	179.1
[M+K]+	345.041828	168.9
[M+H-H2O]+	289.075930	158.1
[M+HCOO]-	351.076871	185.7
[M+CH3COO]-	365.092521	207.0
[M+Na-2H]-	327.053336	171.7
[M]+	306.07812142	166.5
[M]-	306.07921858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.