CID 139596433

C18-dats

Structural Information

Molecular Formula
C24H40O3S
SMILES
CCCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CCCCCC
InChI
InChI=1S/C24H40O3S/c1-3-5-7-9-10-12-13-20-15-16-21(14-11-8-6-4-2)24-19-22(28(25,26)27)17-18-23(20)24/h17-21H,3-16H2,1-2H3,(H,25,26,27)
InChIKey
OMWNLIPXMZVLSV-UHFFFAOYSA-N
Compound name
8-hexyl-5-octyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2698 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.27708 202.5
[M+Na]+ 431.25902 205.4
[M-H]- 407.26252 203.2
[M+NH4]+ 426.30362 214.4
[M+K]+ 447.23296 199.0
[M+H-H2O]+ 391.26706 195.1
[M+HCOO]- 453.26800 211.6
[M+CH3COO]- 467.28365 223.9
[M+Na-2H]- 429.24447 200.3
[M]+ 408.26925 207.6
[M]- 408.27035 207.6
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.