CID 517990

1138-56-3

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃S

SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3

InChIKey

HGKWMUBXVMFXNC-UHFFFAOYSA-N

Compound name

4-butoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 579
Patents: 248.02739 Da
Monoisotopic Mass: 3.5
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]+	249.034666	149.7
[M+Na]+	271.016608	159.1
[M-H]-	247.020114	153.9
[M+NH4]+	266.061213	168.7
[M+K]+	286.990548	154.8
[M+H-H2O]+	231.024650	145.0
[M+HCOO]-	293.025591	163.7
[M+CH3COO]-	307.041241	187.8
[M+Na-2H]-	269.002056	153.8
[M]+	248.02684142	156.8
[M]-	248.02793858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe