CID 10659442

4-benzylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₃H₁₁ClO₂S

SMILES

C1=CC=C(C=C1)CC2=CC=C(C=C2)S(=O)(=O)Cl

InChI

InChI=1S/C13H11ClO2S/c14-17(15,16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2

InChIKey

UGKIAXRDSDETIK-UHFFFAOYSA-N

Compound name

4-benzylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 266.0168 Da
Monoisotopic Mass: 3.9
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]+	267.02408	154.8
[M+Na]+	289.00602	164.7
[M-H]-	265.00952	162.2
[M+NH4]+	284.05062	172.8
[M+K]+	304.97996	158.8
[M+H-H2O]+	249.01406	149.1
[M+HCOO]-	311.01500	169.2
[M+CH3COO]-	325.03065	190.6
[M+Na-2H]-	286.99147	159.9
[M]+	266.01625	159.2
[M]-	266.01735	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe