CID 19710889

36445-71-3

Structural Information

Molecular Formula
C22H30O7S2
SMILES
CCCCCCCCCCC1=C(C(=CC=C1)OC2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)31(26,27)28)29-19-15-10-11-17-21(19)30(23,24)25/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
UCOGPFBYWMJGPX-UHFFFAOYSA-N
Compound name
2-decyl-6-(2-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

178
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 209.4
[M+Na]+ 493.13252 213.5
[M-H]- 469.13602 211.6
[M+NH4]+ 488.17712 216.2
[M+K]+ 509.10646 206.8
[M+H-H2O]+ 453.14056 201.1
[M+HCOO]- 515.14150 216.4
[M+CH3COO]- 529.15715 224.7
[M+Na-2H]- 491.11797 210.1
[M]+ 470.14275 217.2
[M]- 470.14385 217.2
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