CID 171153

Potassium octylbenzenesulfonate

Structural Information

Molecular Formula
C14H22O3S
SMILES
CCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17)
InChIKey
QWHHBVWZZLQUIH-UHFFFAOYSA-N
Compound name
2-octylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3740
Patents

270.12897 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13625 162.4
[M+Na]+ 293.11819 168.9
[M-H]- 269.12169 164.3
[M+NH4]+ 288.16279 178.9
[M+K]+ 309.09213 164.6
[M+H-H2O]+ 253.12623 156.3
[M+HCOO]- 315.12717 178.1
[M+CH3COO]- 329.14282 193.5
[M+Na-2H]- 291.10364 164.5
[M]+ 270.12842 167.2
[M]- 270.12952 167.2
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

patents stripe