CID 89568918

5psi66pu0z

Structural Information

Molecular Formula
C22H30O7S2
SMILES
CCCCCCCCCCC1=C(C=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-10-18-17-20(13-16-22(18)31(26,27)28)29-19-11-14-21(15-12-19)30(23,24)25/h11-17H,2-10H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
LRXQINFTWSEICZ-UHFFFAOYSA-N
Compound name
2-decyl-4-(4-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

470.1433 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.15058 209.9
[M+Na]+ 493.13252 218.4
[M+NH4]+ 488.17712 213.2
[M+K]+ 509.10646 210.2
[M-H]- 469.13602 209.2
[M+Na-2H]- 491.11797 212.9
[M]+ 470.14275 211.7
[M]- 470.14385 211.7
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