CID 6455722

Benzenesulfonic acid, phenoxy-, monosulfo didodecyl deriv.

Structural Information

Molecular Formula
C36H58O7S2
SMILES
CCCCCCCCCCCCC1=C(C(=C(C=C1)S(=O)(=O)OS(=O)(=O)O)OC2=CC=CC=C2)CCCCCCCCCCCC
InChI
InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-22-26-32-30-31-35(44(37,38)43-45(39,40)41)36(42-33-27-23-21-24-28-33)34(32)29-25-20-18-16-14-12-10-8-6-4-2/h21,23-24,27-28,30-31H,3-20,22,25-26,29H2,1-2H3,(H,39,40,41)
InChIKey
NRADHCPVAMMLOV-UHFFFAOYSA-N
Compound name
sulfo 3,4-didodecyl-2-phenoxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3624 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36968 264.0
[M+Na]+ 689.35162 262.1
[M-H]- 665.35512 264.6
[M+NH4]+ 684.39622 263.3
[M+K]+ 705.32556 253.8
[M+H-H2O]+ 649.35966 252.7
[M+HCOO]- 711.36060 268.0
[M+CH3COO]- 725.37625 265.7
[M+Na-2H]- 687.33707 259.6
[M]+ 666.36185 277.9
[M]- 666.36295 277.9
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

No patent data available for this compound.