CID 139595777

C15-dats

Structural Information

Molecular Formula
C21H34O3S
SMILES
CCCCCCCCC1CCC(C2=C1C=CC(=C2)S(=O)(=O)O)CCC
InChI
InChI=1S/C21H34O3S/c1-3-5-6-7-8-9-11-18-13-12-17(10-4-2)21-16-19(25(22,23)24)14-15-20(18)21/h14-18H,3-13H2,1-2H3,(H,22,23,24)
InChIKey
KMIIEIPAFHPFND-UHFFFAOYSA-N
Compound name
5-octyl-8-propyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.22287 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.23015 189.5
[M+Na]+ 389.21209 193.8
[M-H]- 365.21559 190.9
[M+NH4]+ 384.25669 203.2
[M+K]+ 405.18603 188.1
[M+H-H2O]+ 349.22013 182.8
[M+HCOO]- 411.22107 199.7
[M+CH3COO]- 425.23672 215.1
[M+Na-2H]- 387.19754 188.8
[M]+ 366.22232 193.6
[M]- 366.22342 193.6
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.