CID 11253971

118591-58-5

Structural Information

Molecular Formula

C₁₁H₁₆O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCO

InChI

InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3

InChIKey

KLDLLRZCWYKJBD-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 464
Patents: 260.07184 Da
Monoisotopic Mass: 0.6
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]+	261.07912	156.8
[M+Na]+	283.06106	166.8
[M+NH4]+	278.10566	162.9
[M+K]+	299.03500	160.4
[M-H]-	259.06456	156.1
[M+Na-2H]-	281.04651	160.7
[M]+	260.07129	158.3
[M]-	260.07239	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe