CID 16205170

Einecs 263-447-2

Structural Information

Molecular Formula

C₁₉H₄₀O₆S

SMILES

CCCCC(CC)COCC(COCC(CC)CCCC)OS(=O)(=O)O

InChI

InChI=1S/C19H40O6S/c1-5-9-11-17(7-3)13-23-15-19(25-26(20,21)22)16-24-14-18(8-4)12-10-6-2/h17-19H,5-16H2,1-4H3,(H,20,21,22)

InChIKey

LSWKSLFDTUTTSI-UHFFFAOYSA-N

Compound name

1,3-bis(2-ethylhexoxy)propan-2-yl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 396.25455 Da
Monoisotopic Mass: 5.2
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]+	397.261826	199.8
[M+Na]+	419.243768	200.3
[M-H]-	395.247274	196.3
[M+NH4]+	414.288373	209.5
[M+K]+	435.217708	198.5
[M+H-H2O]+	379.251810	192.7
[M+HCOO]-	441.252751	213.7
[M+CH3COO]-	455.268401	219.9
[M+Na-2H]-	417.229216	194.9
[M]+	396.25400142	210.9
[M]-	396.25509858	210.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe