CID 174823

Sodium 2-(nonanoyloxy)benzenesulfonate

Structural Information

Molecular Formula

C₁₅H₂₂O₅S

SMILES

CCCCCCCCC(=O)OC1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19/h8-11H,2-7,12H2,1H3,(H,17,18,19)

InChIKey

LTALJGSZILUUQA-UHFFFAOYSA-N

Compound name

2-nonanoyloxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 14596
Patents: 314.1188 Da
Monoisotopic Mass: 4.0
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]+	315.12608	173.1
[M+Na]+	337.10802	182.0
[M+NH4]+	332.15262	178.1
[M+K]+	353.08196	175.4
[M-H]-	313.11152	171.7
[M+Na-2H]-	335.09347	175.7
[M]+	314.11825	174.2
[M]-	314.11935	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe