CID 163165

67923-87-9

Structural Information

Molecular Formula
C20H34O6S
SMILES
CCCCCCCCC1=CC=CC=C1OCCOCCOCCS(=O)(=O)O
InChI
InChI=1S/C20H34O6S/c1-2-3-4-5-6-7-10-19-11-8-9-12-20(19)26-16-15-24-13-14-25-17-18-27(21,22)23/h8-9,11-12H,2-7,10,13-18H2,1H3,(H,21,22,23)
InChIKey
BLDGKWAXLBWDJG-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

402.2076 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21488 197.5
[M+Na]+ 425.19682 200.5
[M-H]- 401.20032 197.8
[M+NH4]+ 420.24142 208.0
[M+K]+ 441.17076 196.5
[M+H-H2O]+ 385.20486 189.2
[M+HCOO]- 447.20580 211.7
[M+CH3COO]- 461.22145 217.4
[M+Na-2H]- 423.18227 197.3
[M]+ 402.20705 208.5
[M]- 402.20815 208.5
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