CID 171956

Diethanolamine isoundecylbenzenesulfonate

Structural Information

Molecular Formula
C17H28O3S
SMILES
CC(C)CCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C17H28O3S/c1-15(2)11-7-5-3-4-6-8-12-16-13-9-10-14-17(16)21(18,19)20/h9-10,13-15H,3-8,11-12H2,1-2H3,(H,18,19,20)
InChIKey
BXIWSRYIMLQVCT-UHFFFAOYSA-N
Compound name
2-(9-methyldecyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1759 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18318 176.4
[M+Na]+ 335.16512 185.8
[M+NH4]+ 330.20972 182.5
[M+K]+ 351.13906 177.7
[M-H]- 311.16862 176.2
[M+Na-2H]- 333.15057 179.4
[M]+ 312.17535 178.0
[M]- 312.17645 178.0
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.