CID 109992

Isohexyl sulfate, sodium salt

Structural Information

Molecular Formula

C₆H₁₄O₄S

SMILES

CC(C)CCCOS(=O)(=O)O

InChI

InChI=1S/C6H14O4S/c1-6(2)4-3-5-10-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

InChIKey

FEEYNXDSAXEPRK-UHFFFAOYSA-N

Compound name

4-methylpentyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 24
Patents: 182.06128 Da
Monoisotopic Mass: 1.2
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]+	183.06856	137.2
[M+Na]+	205.05050	144.2
[M-H]-	181.05400	136.3
[M+NH4]+	200.09510	156.9
[M+K]+	221.02444	143.3
[M+H-H2O]+	165.05854	132.7
[M+HCOO]-	227.05948	152.7
[M+CH3COO]-	241.07513	175.8
[M+Na-2H]-	203.03595	140.0
[M]+	182.06073	141.8
[M]-	182.06183	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe