CID 13652352

Einecs 279-603-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.