CID 3656

5719-85-7

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₄S

SMILES

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

InChI

InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

InChIKey

SJRHYONYKZIRPM-UHFFFAOYSA-N

Compound name

1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 327
Patents: 286.09872 Da
Monoisotopic Mass: 1.1
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]+	287.10600	163.3
[M+Na]+	309.08794	168.5
[M-H]-	285.09144	165.1
[M+NH4]+	304.13254	178.0
[M+K]+	325.06188	164.9
[M+H-H2O]+	269.09598	156.4
[M+HCOO]-	331.09692	180.7
[M+CH3COO]-	345.11257	198.5
[M+Na-2H]-	307.07339	166.5
[M]+	286.09817	165.5
[M]-	286.09927	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe