CID 172054

Einecs 267-962-3

Structural Information

Molecular Formula
C24H34O7S2
SMILES
CCCCCCCCCCCCC1=C(C(=CC=C1)S(=O)(=O)O)OC2=CC=CC=C2S(=O)(=O)O
InChI
InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
YRGITHMOPRWANQ-UHFFFAOYSA-N
Compound name
3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

498.1746 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18188 217.8
[M+Na]+ 521.16382 225.9
[M+NH4]+ 516.20842 220.7
[M+K]+ 537.13776 217.2
[M-H]- 497.16732 216.9
[M+Na-2H]- 519.14927 220.4
[M]+ 498.17405 219.4
[M]- 498.17515 219.4
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