CID 32969

68039-06-5

Structural Information

Molecular Formula
C18H24O3S
SMILES
CCCCC1=CC2=C(C=C1)C(=CC(=C2)CCCC)S(=O)(=O)O
InChI
InChI=1S/C18H24O3S/c1-3-5-7-14-9-10-17-16(11-14)12-15(8-6-4-2)13-18(17)22(19,20)21/h9-13H,3-8H2,1-2H3,(H,19,20,21)
InChIKey
DLRGPYQGIHQZBY-UHFFFAOYSA-N
Compound name
3,6-dibutylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

821
Patents

320.14462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15190 175.8
[M+Na]+ 343.13384 188.2
[M+NH4]+ 338.17844 183.3
[M+K]+ 359.10778 178.8
[M-H]- 319.13734 177.2
[M+Na-2H]- 341.11929 180.2
[M]+ 320.14407 178.5
[M]- 320.14517 178.5
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

No patent data available for this compound.