CID 70619

Nonyl sulfate

Structural Information

Molecular Formula

C₉H₂₀O₄S

SMILES

CCCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)

InChIKey

KETHQOOVMIVLCH-UHFFFAOYSA-N

Compound name

nonyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 763
Patents: 224.10823 Da
Monoisotopic Mass: 3.1
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]+	225.11551	150.6
[M+Na]+	247.09745	156.6
[M-H]-	223.10095	149.0
[M+NH4]+	242.14205	168.6
[M+K]+	263.07139	154.5
[M+H-H2O]+	207.10549	145.4
[M+HCOO]-	269.10643	166.2
[M+CH3COO]-	283.12208	184.0
[M+Na-2H]-	245.08290	153.0
[M]+	224.10768	156.9
[M]-	224.10878	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe