CID 6455721

Benzenesulfonic acid, phenoxy-, monosulfo didodecyl deriv., diammonium salt

Structural Information

Molecular Formula
C36H58O7S2
SMILES
CCCCCCCCCCCCC1=C(C(=C(C=C1)S(=O)(=O)O)OC2=CC=CC=C2S(=O)(=O)O)CCCCCCCCCCCC
InChI
InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-29-30-35(45(40,41)42)36(43-33-27-23-24-28-34(33)44(37,38)39)32(31)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
JPSGQQNGSZSACM-UHFFFAOYSA-N
Compound name
3,4-didodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 262.3
[M+Na]+ 689.35162 260.5
[M-H]- 665.35512 261.7
[M+NH4]+ 684.39622 261.1
[M+K]+ 705.32556 251.7
[M+H-H2O]+ 649.35966 251.6
[M+HCOO]- 711.36060 264.7
[M+CH3COO]- 725.37625 264.9
[M+Na-2H]- 687.33707 257.2
[M]+ 666.36185 274.8
[M]- 666.36295 274.8
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.