CID 12256594

7296-67-5

Structural Information

Molecular Formula

C₉H₁₀Cl₂O₂S

SMILES

C1=CC(=CC=C1CCCCl)S(=O)(=O)Cl

InChI

InChI=1S/C9H10Cl2O2S/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13/h3-6H,1-2,7H2

InChIKey

YKDXVAJHIMABPJ-UHFFFAOYSA-N

Compound name

4-(3-chloropropyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 251.97786 Da
Monoisotopic Mass: 2.9
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]+	252.98514	147.6
[M+Na]+	274.96708	157.7
[M-H]-	250.97058	151.5
[M+NH4]+	270.01168	166.9
[M+K]+	290.94102	151.9
[M+H-H2O]+	234.97512	144.1
[M+HCOO]-	296.97606	156.6
[M+CH3COO]-	310.99171	187.5
[M+Na-2H]-	272.95253	151.3
[M]+	251.97731	153.7
[M]-	251.97841	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe