CID 112346

Benzenesulfonic acid, 4,4'-oxybis(dodecyl-

Structural Information

Molecular Formula
C36H58O7S2
SMILES
C1=CC(=CC=C1CCCCCCCCCCCCOCCCCCCCCCCCCC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H58O7S2/c37-44(38,39)35-27-23-33(24-28-35)21-17-13-9-5-1-3-7-11-15-19-31-43-32-20-16-12-8-4-2-6-10-14-18-22-34-25-29-36(30-26-34)45(40,41)42/h23-30H,1-22,31-32H2,(H,37,38,39)(H,40,41,42)
InChIKey
GVKNPAAMMMHEAR-UHFFFAOYSA-N
Compound name
4-[12-[12-(4-sulfophenyl)dodecoxy]dodecyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

666.3624 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36968 262.7
[M+Na]+ 689.35162 259.6
[M-H]- 665.35512 261.5
[M+NH4]+ 684.39622 261.1
[M+K]+ 705.32556 250.5
[M+H-H2O]+ 649.35966 251.6
[M+HCOO]- 711.36060 265.3
[M+CH3COO]- 725.37625 262.3
[M+Na-2H]- 687.33707 258.7
[M]+ 666.36185 274.4
[M]- 666.36295 274.4
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

No patent data available for this compound.