CID 83799

13893-34-0

Structural Information

Molecular Formula
C18H38O3S
SMILES
CCCCCCCCCCCCCCCCCCS(=O)(=O)O
InChI
InChI=1S/C18H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H,19,20,21)
InChIKey
CACRRXGTWZXOAU-UHFFFAOYSA-N
Compound name
octadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7041
Patents

334.25418 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.26146 186.5
[M+Na]+ 357.24340 188.9
[M-H]- 333.24690 183.3
[M+NH4]+ 352.28800 200.3
[M+K]+ 373.21734 184.1
[M+H-H2O]+ 317.25144 179.9
[M+HCOO]- 379.25238 199.1
[M+CH3COO]- 393.26803 208.9
[M+Na-2H]- 355.22885 184.6
[M]+ 334.25363 194.9
[M]- 334.25473 194.9
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