CID 15593889

6-(p-sulfophenyl) tridecane

Structural Information

Molecular Formula
C19H32O3S
SMILES
CCCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C19H32O3S/c1-3-5-7-8-10-12-17(11-9-6-4-2)18-13-15-19(16-14-18)23(20,21)22/h13-17H,3-12H2,1-2H3,(H,20,21,22)
InChIKey
DKWBEYOUIOCBBC-UHFFFAOYSA-N
Compound name
4-tridecan-6-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2072 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21448 184.4
[M+Na]+ 363.19642 188.3
[M-H]- 339.19992 185.2
[M+NH4]+ 358.24102 197.8
[M+K]+ 379.17036 183.3
[M+H-H2O]+ 323.20446 177.3
[M+HCOO]- 385.20540 197.3
[M+CH3COO]- 399.22105 209.2
[M+Na-2H]- 361.18187 182.9
[M]+ 340.20665 190.3
[M]- 340.20775 190.3
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

No patent data available for this compound.