CID 13513862

Chembl3544715

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₄S

SMILES

CCC(NC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl)O

InChI

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

InChIKey

KFZPWGMPVBXMQF-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfonyl-3-(1-hydroxypropyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.02844 Da
Monoisotopic Mass: 1.5
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	159.9
[M+Na]+	315.017658	166.3
[M-H]-	291.021164	162.4
[M+NH4]+	310.062263	175.2
[M+K]+	330.991598	162.0
[M+H-H2O]+	275.025700	154.7
[M+HCOO]-	337.026641	172.6
[M+CH3COO]-	351.042291	197.1
[M+Na-2H]-	313.003106	162.7
[M]+	292.02789142	162.9
[M]-	292.02898858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.