CID 82166

Sodium heptadecyl sulfate

Structural Information

Molecular Formula
C17H36O4S
SMILES
CCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C17H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20/h2-17H2,1H3,(H,18,19,20)
InChIKey
KGIBGHABTNQVJX-UHFFFAOYSA-N
Compound name
heptadecyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

652
Patents

336.23343 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.24071 185.2
[M+Na]+ 359.22265 187.8
[M-H]- 335.22615 182.1
[M+NH4]+ 354.26725 198.8
[M+K]+ 375.19659 183.8
[M+H-H2O]+ 319.23069 178.5
[M+HCOO]- 381.23163 198.3
[M+CH3COO]- 395.24728 207.8
[M+Na-2H]- 357.20810 183.9
[M]+ 336.23288 194.6
[M]- 336.23398 194.6
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.