CID 53415010

125393-18-2

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂S

SMILES

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

InChI

InChI=1S/C10H12ClNO2S/c11-15(13,14)10-5-3-9(4-6-10)12-7-1-2-8-12/h3-6H,1-2,7-8H2

InChIKey

RUMNUSUMGZRQBF-UHFFFAOYSA-N

Compound name

4-pyrrolidin-1-ylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 245.02773 Da
Monoisotopic Mass: 3.6
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]+	246.03501	152.3
[M+Na]+	268.01695	161.4
[M-H]-	244.02045	158.1
[M+NH4]+	263.06155	171.5
[M+K]+	283.99089	156.9
[M+H-H2O]+	228.02499	146.7
[M+HCOO]-	290.02593	164.2
[M+CH3COO]-	304.04158	184.8
[M+Na-2H]-	266.00240	154.2
[M]+	245.02718	154.1
[M]-	245.02828	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe