CID 171958

Diethanolamine isodecylbenzenesulfonate

Structural Information

Molecular Formula
C16H26O3S
SMILES
CC(C)CCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C16H26O3S/c1-14(2)10-6-4-3-5-7-11-15-12-8-9-13-16(15)20(17,18)19/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,17,18,19)
InChIKey
CKNPXKLNOLAXDF-UHFFFAOYSA-N
Compound name
2-(8-methylnonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16028 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16756 171.2
[M+Na]+ 321.14950 176.4
[M-H]- 297.15300 172.7
[M+NH4]+ 316.19410 186.3
[M+K]+ 337.12344 172.1
[M+H-H2O]+ 281.15754 164.7
[M+HCOO]- 343.15848 185.1
[M+CH3COO]- 357.17413 200.3
[M+Na-2H]- 319.13495 171.1
[M]+ 298.15973 176.0
[M]- 298.16083 176.0
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

patents stripe