CID 5505

Tolbutamide

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

InChIKey

JLRGJRBPOGGCBT-UHFFFAOYSA-N

Compound name

1-butyl-3-(4-methylphenyl)sulfonylurea

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 6076
References: 64409
Patents: 270.10382 Da
Monoisotopic Mass: 2.3
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]+	271.111096	160.5
[M+Na]+	293.093038	166.4
[M-H]-	269.096544	163.9
[M+NH4]+	288.137643	176.7
[M+K]+	309.066978	163.1
[M+H-H2O]+	253.101080	153.5
[M+HCOO]-	315.102021	179.2
[M+CH3COO]-	329.117671	198.7
[M+Na-2H]-	291.078486	163.8
[M]+	270.10327142	163.2
[M]-	270.10436858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe