CID 139595211

C11-dats

Structural Information

Molecular Formula
C17H26O3S
SMILES
CCCCCCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C17H26O3S/c1-3-4-5-6-7-14-9-8-13(2)16-11-10-15(12-17(14)16)21(18,19)20/h10-14H,3-9H2,1-2H3,(H,18,19,20)
InChIKey
HEVBZFSGAUNHRK-UHFFFAOYSA-N
Compound name
8-hexyl-5-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16028 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16756 172.0
[M+Na]+ 333.14950 178.1
[M-H]- 309.15300 174.3
[M+NH4]+ 328.19410 188.0
[M+K]+ 349.12344 173.3
[M+H-H2O]+ 293.15754 166.1
[M+HCOO]- 355.15848 183.5
[M+CH3COO]- 369.17413 203.2
[M+Na-2H]- 331.13495 173.2
[M]+ 310.15973 174.7
[M]- 310.16083 174.7
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.