CID 121663

Benzenesulfonic acid, oxybis(dodecyl-

Structural Information

Molecular Formula
C36H58O7S2
SMILES
CCCCCCCCCCCCC1=C(C=C(C=C1)S(=O)(=O)O)OC2=C(C=CC(=C2)S(=O)(=O)O)CCCCCCCCCCCC
InChI
InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(44(37,38)39)29-35(31)43-36-30-34(45(40,41)42)28-26-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
FEPZPXGUGSBEPC-UHFFFAOYSA-N
Compound name
4-dodecyl-3-(2-dodecyl-5-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

666.3624 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36968 264.8
[M+Na]+ 689.35162 270.7
[M+NH4]+ 684.39622 265.7
[M+K]+ 705.32556 259.8
[M-H]- 665.35512 263.5
[M+Na-2H]- 687.33707 264.8
[M]+ 666.36185 265.9
[M]- 666.36295 265.9
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