CID 80250

Sodium 4-n-octylbenzenesulfonate

Structural Information

Molecular Formula
C14H22O3S
SMILES
CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17)
InChIKey
MSOTUIWEAQEETA-UHFFFAOYSA-N
Compound name
4-octylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1239
Patents

270.12897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13625 163.7
[M+Na]+ 293.11819 174.2
[M+NH4]+ 288.16279 170.5
[M+K]+ 309.09213 165.9
[M-H]- 269.12169 163.9
[M+Na-2H]- 291.10364 167.8
[M]+ 270.12842 165.7
[M]- 270.12952 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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