CID 44153372

Benzenesulfonic acid, 2,4-diundecyl-, ammonium salt (1:1)

Structural Information

Molecular Formula
C28H50O3S
SMILES
CCCCCCCCCCCC1=CC(=C(C=C1)S(=O)(=O)O)CCCCCCCCCCC
InChI
InChI=1S/C28H50O3S/c1-3-5-7-9-11-13-15-17-19-21-26-23-24-28(32(29,30)31)27(25-26)22-20-18-16-14-12-10-8-6-4-2/h23-25H,3-22H2,1-2H3,(H,29,30,31)
InChIKey
FQDNYKYENBCIBI-UHFFFAOYSA-N
Compound name
2,4-di(undecyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.34805 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.35533 221.9
[M+Na]+ 489.33727 223.0
[M-H]- 465.34077 221.2
[M+NH4]+ 484.38187 230.5
[M+K]+ 505.31121 215.5
[M+H-H2O]+ 449.34531 213.2
[M+HCOO]- 511.34625 232.8
[M+CH3COO]- 525.36190 236.0
[M+Na-2H]- 487.32272 216.7
[M]+ 466.34750 232.0
[M]- 466.34860 232.0
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.