CID 172064

Dibutylnaphthalene-1-sulphonic acid

Structural Information

Molecular Formula
C18H24O3S
SMILES
CCCCC1=CC2=CC=CC=C2C(=C1CCCC)S(=O)(=O)O
InChI
InChI=1S/C18H24O3S/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21)
InChIKey
QZEDXQFZACVDJE-UHFFFAOYSA-N
Compound name
2,3-dibutylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17758
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

literature stripe

Patent stripe

patents stripe