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 175.6
[M+Na]+ 335.16512 180.4
[M-H]- 311.16862 176.9
[M+NH4]+ 330.20972 190.2
[M+K]+ 351.13906 175.9
[M+H-H2O]+ 295.17316 168.9
[M+HCOO]- 357.17410 189.1
[M+CH3COO]- 371.18975 203.3
[M+Na-2H]- 333.15057 175.1
[M]+ 312.17535 180.8
[M]- 312.17645 180.8
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

patents stripe