CID 16205551

84962-92-5

Structural Information

Molecular Formula
C8H18O5S
SMILES
CCCC(C(CC)COS(=O)(=O)O)O
InChI
InChI=1S/C8H18O5S/c1-3-5-8(9)7(4-2)6-13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H,10,11,12)
InChIKey
WIARFWNVXGGMHX-UHFFFAOYSA-N
Compound name
(2-ethyl-3-hydroxyhexyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

226.0875 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.094776 149.3
[M+Na]+ 249.076718 154.5
[M-H]- 225.080224 146.5
[M+NH4]+ 244.121323 166.2
[M+K]+ 265.050658 153.2
[M+H-H2O]+ 209.084760 144.4
[M+HCOO]- 271.085701 161.9
[M+CH3COO]- 285.101351 182.2
[M+Na-2H]- 247.062166 149.7
[M]+ 226.08695142 153.6
[M]- 226.08804858 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.