CID 10262706

3-chloro-propane-1-sulfonic acid butyl ester

Structural Information

Molecular Formula

C₇H₁₅ClO₃S

SMILES

CCCCOS(=O)(=O)CCCCl

InChI

InChI=1S/C7H15ClO3S/c1-2-3-6-11-12(9,10)7-4-5-8/h2-7H2,1H3

InChIKey

MJHBOVFGBJXYQE-UHFFFAOYSA-N

Compound name

butyl 3-chloropropane-1-sulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 214.04305 Da
Monoisotopic Mass: 1.8
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]+	215.05033	143.1
[M+Na]+	237.03227	151.3
[M-H]-	213.03577	143.7
[M+NH4]+	232.07687	163.3
[M+K]+	253.00621	148.2
[M+H-H2O]+	197.04031	139.4
[M+HCOO]-	259.04125	156.2
[M+CH3COO]-	273.05690	182.5
[M+Na-2H]-	235.01772	146.5
[M]+	214.04250	150.9
[M]-	214.04360	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe