CID 31364

2-ethylhexyl hydrogen sulfate

Structural Information

Molecular Formula
C8H18O4S
SMILES
CCCCC(CC)COS(=O)(=O)O
InChI
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKey
MHGOKSLTIUHUBF-UHFFFAOYSA-N
Compound name
2-ethylhexyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

4
References

7095
Patents

210.09258 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.099856 146.2
[M+Na]+ 233.081798 152.3
[M-H]- 209.085304 144.9
[M+NH4]+ 228.126403 164.7
[M+K]+ 249.055738 151.0
[M+H-H2O]+ 193.089840 141.3
[M+HCOO]- 255.090781 161.1
[M+CH3COO]- 269.106431 181.8
[M+Na-2H]- 231.067246 148.0
[M]+ 210.09203142 151.6
[M]- 210.09312858 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe