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]+ 459.11418 204.6
[M+Na]+ 481.09612 208.5
[M-H]- 457.09962 206.8
[M+NH4]+ 476.14072 211.4
[M+K]+ 497.07006 202.8
[M+H-H2O]+ 441.10416 196.2
[M+HCOO]- 503.10510 212.6
[M+CH3COO]- 517.12075 219.9
[M+Na-2H]- 479.08157 207.1
[M]+ 458.10635 212.6
[M]- 458.10745 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.