CID 220447

Propyl benzenesulfonate

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CCCOS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

OCNPXKLQSGAGKT-UHFFFAOYSA-N

Compound name

propyl benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 479
Patents: 200.05072 Da
Monoisotopic Mass: 2.1
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]+	201.05800	141.9
[M+Na]+	223.03994	153.6
[M+NH4]+	218.08454	150.0
[M+K]+	239.01388	146.0
[M-H]-	199.04344	142.9
[M+Na-2H]-	221.02539	148.0
[M]+	200.05017	144.3
[M]-	200.05127	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe