CID 435715

61575-11-9

Structural Information

Molecular Formula
C20H26O8S2
SMILES
C1=CC(=CC=C1OCCCCCCCCOC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H26O8S2/c21-29(22,23)19-11-7-17(8-12-19)27-15-5-3-1-2-4-6-16-28-18-9-13-20(14-10-18)30(24,25)26/h7-14H,1-6,15-16H2,(H,21,22,23)(H,24,25,26)
InChIKey
USILSTVLWLBACF-UHFFFAOYSA-N
Compound name
4-[8-(4-sulfophenoxy)octoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.1069 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.114176 204.6
[M+Na]+ 481.096118 208.5
[M-H]- 457.099624 206.8
[M+NH4]+ 476.140723 211.4
[M+K]+ 497.070058 202.8
[M+H-H2O]+ 441.104160 196.2
[M+HCOO]- 503.105101 212.6
[M+CH3COO]- 517.120751 219.9
[M+Na-2H]- 479.081566 207.1
[M]+ 458.10635142 212.6
[M]- 458.10744858 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.