CID 112308

Benzenesulfonic acid, 4,4'-oxybis(decyl-

Structural Information

Molecular Formula
C32H50O7S2
SMILES
C1=CC(=CC=C1CCCCCCCCCCOCCCCCCCCCCC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H50O7S2/c33-40(34,35)31-23-19-29(20-24-31)17-13-9-5-1-3-7-11-15-27-39-28-16-12-8-4-2-6-10-14-18-30-21-25-32(26-22-30)41(36,37)38/h19-26H,1-18,27-28H2,(H,33,34,35)(H,36,37,38)
InChIKey
PAYKKYQIGTXJOE-UHFFFAOYSA-N
Compound name
4-[10-[10-(4-sulfophenyl)decoxy]decyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.2998 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30708 248.1
[M+Na]+ 633.28902 246.9
[M-H]- 609.29252 247.8
[M+NH4]+ 628.33362 248.8
[M+K]+ 649.26296 238.4
[M+H-H2O]+ 593.29706 237.7
[M+HCOO]- 655.29800 252.0
[M+CH3COO]- 669.31365 251.4
[M+Na-2H]- 631.27447 245.6
[M]+ 610.29925 258.6
[M]- 610.30035 258.6
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.