CID 82304655

3-methyl-5-phenylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₃H₁₁ClO₂S

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)Cl)C2=CC=CC=C2

InChI

InChI=1S/C13H11ClO2S/c1-10-7-12(11-5-3-2-4-6-11)9-13(8-10)17(14,15)16/h2-9H,1H3

InChIKey

LAFXIRLTDZSVDI-UHFFFAOYSA-N

Compound name

3-methyl-5-phenylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	267.024076	154.2
[M+Na]+	289.006018	164.9
[M-H]-	265.009524	161.9
[M+NH4]+	284.050623	172.5
[M+K]+	304.979958	159.0
[M+H-H2O]+	249.014060	148.6
[M+HCOO]-	311.015001	168.5
[M+CH3COO]-	325.030651	191.7
[M+Na-2H]-	286.991466	158.6
[M]+	266.01625142	159.0
[M]-	266.01734858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.