CID 73557104

Dodecyl(sulfophenoxy)benzenesulfonic acid

Structural Information

Molecular Formula
C24H34O7S2
SMILES
CCCCCCCCCCCCC1=C(C=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14-22(19-24(20)33(28,29)30)31-21-15-17-23(18-16-21)32(25,26)27/h13-19H,2-12H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
ZPIMPPJEDUQYEW-UHFFFAOYSA-N
Compound name
2-dodecyl-5-(4-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

498.1746 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.181876 217.3
[M+Na]+ 521.163818 220.5
[M-H]- 497.167324 219.1
[M+NH4]+ 516.208423 222.9
[M+K]+ 537.137758 213.4
[M+H-H2O]+ 481.171860 208.6
[M+HCOO]- 543.172801 223.6
[M+CH3COO]- 557.188451 230.4
[M+Na-2H]- 519.149266 217.2
[M]+ 498.17405142 225.7
[M]- 498.17514858 225.7
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.