CID 139594817

C13-dats

Structural Information

Molecular Formula
C19H30O3S
SMILES
CCCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)C
InChI
InChI=1S/C19H30O3S/c1-3-4-5-6-7-8-9-16-11-10-15(2)19-14-17(23(20,21)22)12-13-18(16)19/h12-16H,3-11H2,1-2H3,(H,20,21,22)
InChIKey
DVDPDFIXIQGHCK-UHFFFAOYSA-N
Compound name
8-methyl-5-octyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19156 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19884 180.8
[M+Na]+ 361.18078 186.0
[M-H]- 337.18428 182.6
[M+NH4]+ 356.22538 195.7
[M+K]+ 377.15472 180.7
[M+H-H2O]+ 321.18882 174.5
[M+HCOO]- 383.18976 191.7
[M+CH3COO]- 397.20541 209.1
[M+Na-2H]- 359.16623 181.0
[M]+ 338.19101 184.2
[M]- 338.19211 184.2
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.