CID 38222

4-undecylbenzenesulfonic acid

Structural Information

Molecular Formula
C17H28O3S
SMILES
CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
InChIKey
UCDCOJNNUVYFKJ-UHFFFAOYSA-N
Compound name
4-undecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1018
Patents

312.1759 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18318 176.6
[M+Na]+ 335.16512 186.4
[M+NH4]+ 330.20972 182.9
[M+K]+ 351.13906 177.5
[M-H]- 311.16862 176.7
[M+Na-2H]- 333.15057 180.0
[M]+ 312.17535 178.4
[M]- 312.17645 178.4
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