CID 112772

61894-66-4

Structural Information

Molecular Formula

C₁₂H₂₆O₅S

SMILES

CCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C12H26O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChIKey

BHVSIIXCNXDUOJ-UHFFFAOYSA-N

Compound name

2-decoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 282.1501 Da
Monoisotopic Mass: 3.5
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]+	283.15738	166.4
[M+Na]+	305.13932	171.0
[M-H]-	281.14282	164.2
[M+NH4]+	300.18392	182.0
[M+K]+	321.11326	168.6
[M+H-H2O]+	265.14736	160.4
[M+HCOO]-	327.14830	181.3
[M+CH3COO]-	341.16395	195.0
[M+Na-2H]-	303.12477	167.7
[M]+	282.14955	175.4
[M]-	282.15065	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe