CID 174063

Potassium hexadecylbenzenesulfonate

Structural Information

Molecular Formula
C22H38O3S
SMILES
CCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25)
InChIKey
CTIFKKWVNGEOBU-UHFFFAOYSA-N
Compound name
2-hexadecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3715
Patents

382.25418 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.26146 197.2
[M+Na]+ 405.24340 200.1
[M-H]- 381.24690 197.4
[M+NH4]+ 400.28800 209.0
[M+K]+ 421.21734 193.9
[M+H-H2O]+ 365.25144 189.4
[M+HCOO]- 427.25238 210.1
[M+CH3COO]- 441.26803 217.3
[M+Na-2H]- 403.22885 195.4
[M]+ 382.25363 204.8
[M]- 382.25473 204.8
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