CID 3024515

96097-14-2

Structural Information

Molecular Formula

C₁₇H₂₈O₅S

SMILES

CCCCCCCCCC1=CC=CC=C1OCCOS(=O)(=O)O

InChI

InChI=1S/C17H28O5S/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)21-14-15-22-23(18,19)20/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,18,19,20)

InChIKey

OMVCJIMAGMXTOO-UHFFFAOYSA-N

Compound name

2-(2-nonylphenoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 344.16574 Da
Monoisotopic Mass: 5.4
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]+	345.173016	181.9
[M+Na]+	367.154958	186.5
[M-H]-	343.158464	182.9
[M+NH4]+	362.199563	194.9
[M+K]+	383.128898	182.6
[M+H-H2O]+	327.163000	174.5
[M+HCOO]-	389.163941	196.9
[M+CH3COO]-	403.179591	206.5
[M+Na-2H]-	365.140406	182.9
[M]+	344.16519142	190.5
[M]-	344.16628858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe