CID 57352847

Schembl27050963

Structural Information

Molecular Formula
C24H34O7S2
SMILES
CCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-20-30-33(28,29)24-18-14-22(15-19-24)31-21-12-16-23(17-13-21)32(25,26)27/h12-19H,2-11,20H2,1H3,(H,25,26,27)
InChIKey
NJGPTZOMDGIQOF-UHFFFAOYSA-N
Compound name
4-(4-dodecoxysulfonylphenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2958
Patents

498.1746 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.181876 218.6
[M+Na]+ 521.163818 221.6
[M-H]- 497.167324 221.5
[M+NH4]+ 516.208423 224.7
[M+K]+ 537.137758 215.3
[M+H-H2O]+ 481.171860 209.4
[M+HCOO]- 543.172801 226.5
[M+CH3COO]- 557.188451 231.2
[M+Na-2H]- 519.149266 219.2
[M]+ 498.17405142 228.4
[M]- 498.17514858 228.4
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

patents stripe