CID 18466

Phenbutamide

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃S

SMILES

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

InChI

InChI=1S/C11H16N2O3S/c1-2-3-9-12-11(14)13-17(15,16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)

InChIKey

AFOGBLYPWJJVAL-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-3-butylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3538
Patents: 256.08817 Da
Monoisotopic Mass: 1.8
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]+	257.095446	156.3
[M+Na]+	279.077388	161.9
[M-H]-	255.080894	159.5
[M+NH4]+	274.121993	172.8
[M+K]+	295.051328	158.7
[M+H-H2O]+	239.085430	149.3
[M+HCOO]-	301.086371	175.4
[M+CH3COO]-	315.102021	194.5
[M+Na-2H]-	277.062836	160.8
[M]+	256.08762142	158.3
[M]-	256.08871858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe