CID 22572090

Einecs 274-342-6

Structural Information

Molecular Formula
C32H50O7S2
SMILES
CCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)O)CCCCCCCCCC
InChI
InChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
CXTPGVSVYWWKGI-UHFFFAOYSA-N
Compound name
2-decyl-3-(2-decyl-3-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

610.2998 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30708 249.6
[M+Na]+ 633.28902 256.3
[M+NH4]+ 628.33362 251.1
[M+K]+ 649.26296 246.2
[M-H]- 609.29252 248.4
[M+Na-2H]- 631.27447 250.4
[M]+ 610.29925 250.9
[M]- 610.30035 250.9
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