CID 56843189

Benzenesulfonic acid, (chlorododecylphenoxy)-, sodium salt

Structural Information

Molecular Formula
C24H33ClO4S
SMILES
C1=CC=C(C(=C1)CCCCCCCCCCCCCl)OC2=CC=CC=C2S(=O)(=O)O
InChI
InChI=1S/C24H33ClO4S/c25-20-14-8-6-4-2-1-3-5-7-9-15-21-16-10-11-17-22(21)29-23-18-12-13-19-24(23)30(26,27)28/h10-13,16-19H,1-9,14-15,20H2,(H,26,27,28)
InChIKey
LGNSFRLCRDOLKX-UHFFFAOYSA-N
Compound name
2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1788 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18608 208.9
[M+Na]+ 475.16802 213.6
[M-H]- 451.17152 212.9
[M+NH4]+ 470.21262 218.4
[M+K]+ 491.14196 205.7
[M+H-H2O]+ 435.17606 200.8
[M+HCOO]- 497.17700 218.4
[M+CH3COO]- 511.19265 225.6
[M+Na-2H]- 473.15347 208.0
[M]+ 452.17825 218.4
[M]- 452.17935 218.4
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.