CID 139596211

C14-dats

Structural Information

Molecular Formula
C20H32O3S
SMILES
CCCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCC
InChI
InChI=1S/C20H32O3S/c1-3-5-6-7-8-10-17-12-11-16(9-4-2)19-14-13-18(15-20(17)19)24(21,22)23/h13-17H,3-12H2,1-2H3,(H,21,22,23)
InChIKey
NFOILCDJXFDDOJ-UHFFFAOYSA-N
Compound name
8-heptyl-5-propyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2072 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21448 185.2
[M+Na]+ 375.19642 189.9
[M-H]- 351.19992 186.8
[M+NH4]+ 370.24102 199.5
[M+K]+ 391.17036 184.4
[M+H-H2O]+ 335.20446 178.6
[M+HCOO]- 397.20540 195.7
[M+CH3COO]- 411.22105 212.1
[M+Na-2H]- 373.18187 184.9
[M]+ 352.20665 188.9
[M]- 352.20775 188.9
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.