CID 2737352

4-butylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂S

SMILES

CCCCC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H13ClO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3

InChIKey

OVFZELSNOHIDEF-UHFFFAOYSA-N

Compound name

4-butylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 425
Patents: 232.03249 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]+	233.039766	146.4
[M+Na]+	255.021708	156.0
[M-H]-	231.025214	150.7
[M+NH4]+	250.066313	166.2
[M+K]+	270.995648	151.2
[M+H-H2O]+	215.029750	142.0
[M+HCOO]-	277.030691	160.1
[M+CH3COO]-	291.046341	185.8
[M+Na-2H]-	253.007156	150.3
[M]+	232.03194142	152.1
[M]-	232.03303858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe