CID 6454540

63175-99-5

Structural Information

Molecular Formula

C₁₆H₂₆O₅S

SMILES

CCCCCCCCC1=CC=CC=C1OCCOS(=O)(=O)O

InChI

InChI=1S/C16H26O5S/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)20-13-14-21-22(17,18)19/h8-9,11-12H,2-7,10,13-14H2,1H3,(H,17,18,19)

InChIKey

GAUJZZIHUYPMEC-UHFFFAOYSA-N

Compound name

2-(2-octylphenoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 330.1501 Da
Monoisotopic Mass: 4.9
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]+	331.15738	177.5
[M+Na]+	353.13932	182.6
[M-H]-	329.14282	178.8
[M+NH4]+	348.18392	191.2
[M+K]+	369.11326	178.9
[M+H-H2O]+	313.14736	170.4
[M+HCOO]-	375.14830	192.9
[M+CH3COO]-	389.16395	203.6
[M+Na-2H]-	351.12477	179.0
[M]+	330.14955	185.8
[M]-	330.15065	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe