CID 211386

Urea, 1-propyl-3-(m-tolylsulfonyl)-

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃S

SMILES

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

InChI

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

InChIKey

AEQJHMRWXRUFMH-UHFFFAOYSA-N

Compound name

1-(3-methylphenyl)sulfonyl-3-propylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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	156.1
[M+Na]+	279.077388	162.5
[M-H]-	255.080894	159.7
[M+NH4]+	274.121993	172.9
[M+K]+	295.051328	159.4
[M+H-H2O]+	239.085430	149.3
[M+HCOO]-	301.086371	175.1
[M+CH3COO]-	315.102021	195.7
[M+Na-2H]-	277.062836	159.9
[M]+	256.08762142	158.4
[M]-	256.08871858	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.