CID 10585

Ethyl benzenesulfonate

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

CCOS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

XDRMBCMMABGNMM-UHFFFAOYSA-N

Compound name

ethyl benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3277
Patents: 186.03506 Da
Monoisotopic Mass: 1.4
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]+	187.042336	135.9
[M+Na]+	209.024278	144.7
[M-H]-	185.027784	140.1
[M+NH4]+	204.068883	156.2
[M+K]+	224.998218	142.7
[M+H-H2O]+	169.032320	130.5
[M+HCOO]-	231.033261	155.1
[M+CH3COO]-	245.048911	176.9
[M+Na-2H]-	207.009726	142.0
[M]+	186.03451142	140.1
[M]-	186.03560858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe