CID 6366484

Sodium 2-butyloctyl sulphate

Structural Information

Molecular Formula

C₁₂H₂₆O₄S

SMILES

CCCCCCC(CCCC)COS(=O)(=O)O

InChI

InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

InChIKey

CYEJSYGBYQRTPJ-UHFFFAOYSA-N

Compound name

2-butyloctyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 231
Patents: 266.15518 Da
Monoisotopic Mass: 4.5
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]+	267.16246	163.9
[M+Na]+	289.14440	168.4
[M-H]-	265.14790	161.8
[M+NH4]+	284.18900	180.2
[M+K]+	305.11834	166.0
[M+H-H2O]+	249.15244	158.2
[M+HCOO]-	311.15338	177.5
[M+CH3COO]-	325.16903	193.8
[M+Na-2H]-	287.12985	163.8
[M]+	266.15463	170.8
[M]-	266.15573	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe