CID 131750723

Chebi:143296

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₄S

SMILES

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

InChI

InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)9-4-3-7(11)6-8(9)14/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)

InChIKey

QRXRPQPWKRLTQX-UHFFFAOYSA-N

Compound name

1-(4-chloro-2-hydroxyphenyl)sulfonyl-3-propylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 292.02844 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]+	293.035716	160.1
[M+Na]+	315.017658	167.6
[M-H]-	291.021164	162.8
[M+NH4]+	310.062263	175.7
[M+K]+	330.991598	162.8
[M+H-H2O]+	275.025700	155.0
[M+HCOO]-	337.026641	173.7
[M+CH3COO]-	351.042291	197.5
[M+Na-2H]-	313.003106	163.2
[M]+	292.02789142	164.0
[M]-	292.02898858	164.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.