CID 161542

Sodium isononyl sulfate

Structural Information

Molecular Formula

C₉H₂₀O₄S

SMILES

CC(C)CCCCCCOS(=O)(=O)O

InChI

InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)

InChIKey

ARACXKCAGMFROY-UHFFFAOYSA-N

Compound name

7-methyloctyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 33
Patents: 224.10823 Da
Monoisotopic Mass: 2.8
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	156.4
[M-H]-	223.10095	149.1
[M+NH4]+	242.14205	168.6
[M+K]+	263.07139	154.8
[M+H-H2O]+	207.10549	145.5
[M+HCOO]-	269.10643	165.2
[M+CH3COO]-	283.12208	184.8
[M+Na-2H]-	245.08290	152.0
[M]+	224.10768	156.4
[M]-	224.10878	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe