CID 71359647

Heptadecane-8-sulfonic acid

Structural Information

Molecular Formula
C17H36O3S
SMILES
CCCCCCCCCC(CCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C17H36O3S/c1-3-5-7-9-10-12-14-16-17(21(18,19)20)15-13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H,18,19,20)
InChIKey
LMLLURWLQBVGGW-UHFFFAOYSA-N
Compound name
heptadecane-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23853 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.245806 182.7
[M+Na]+ 343.227748 185.2
[M-H]- 319.231254 179.7
[M+NH4]+ 338.272353 196.9
[M+K]+ 359.201688 181.1
[M+H-H2O]+ 303.235790 176.3
[M+HCOO]- 365.236731 194.5
[M+CH3COO]- 379.252381 206.7
[M+Na-2H]- 341.213196 180.0
[M]+ 320.23798142 190.0
[M]- 320.23907858 190.0
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.