CID 6453132

Sodium octadecylxylenesulphonate

Structural Information

Molecular Formula
C26H46O3S
SMILES
CCCCCCCCCCCCCCCCCCC(C1=CC=C(C=C1)C)S(=O)(=O)O
InChI
InChI=1S/C26H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30(27,28)29)25-22-20-24(2)21-23-25/h20-23,26H,3-19H2,1-2H3,(H,27,28,29)
InChIKey
GKAGWLBTBZPXEP-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)nonadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

438.31677 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32405 214.5
[M+Na]+ 461.30599 215.2
[M-H]- 437.30949 213.8
[M+NH4]+ 456.35059 223.8
[M+K]+ 477.27993 208.6
[M+H-H2O]+ 421.31403 206.0
[M+HCOO]- 483.31497 225.0
[M+CH3COO]- 497.33062 229.8
[M+Na-2H]- 459.29144 209.7
[M]+ 438.31622 222.8
[M]- 438.31732 222.8
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.