CID 2986648

Chembl379855

Structural Information

Molecular Formula

C₁₀H₁₁Cl₂NO₃S

SMILES

C1CCN(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O

InChI

InChI=1S/C10H11Cl2NO3S/c11-7-5-8(12)10(14)9(6-7)17(15,16)13-3-1-2-4-13/h5-6,14H,1-4H2

InChIKey

UHKQMARVSRNCNE-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-pyrrolidin-1-ylsulfonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 294.98367 Da
Monoisotopic Mass: 3.0
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]+	295.99095	160.8
[M+Na]+	317.97289	171.0
[M-H]-	293.97639	165.3
[M+NH4]+	313.01749	178.1
[M+K]+	333.94683	165.1
[M+H-H2O]+	277.98093	156.5
[M+HCOO]-	339.98187	166.3
[M+CH3COO]-	353.99752	191.2
[M+Na-2H]-	315.95834	160.7
[M]+	294.98312	163.8
[M]-	294.98422	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe