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

literature stripe

Patent stripe

patents stripe