CID 139597705

C17-dats

Structural Information

Molecular Formula
C23H38O3S
SMILES
CCCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CCCCC
InChI
InChI=1S/C23H38O3S/c1-3-5-7-8-9-11-13-19-14-15-20(12-10-6-4-2)23-18-21(27(24,25)26)16-17-22(19)23/h16-20H,3-15H2,1-2H3,(H,24,25,26)
InChIKey
WQFPXPQIUGXMCJ-UHFFFAOYSA-N
Compound name
5-octyl-8-pentyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.25418 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.26146 198.2
[M+Na]+ 417.24340 201.6
[M-H]- 393.24690 199.2
[M+NH4]+ 412.28800 210.7
[M+K]+ 433.21734 195.4
[M+H-H2O]+ 377.25144 191.0
[M+HCOO]- 439.25238 207.7
[M+CH3COO]- 453.26803 221.0
[M+Na-2H]- 415.22885 196.5
[M]+ 394.25363 203.0
[M]- 394.25473 203.0
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.