CID 514055

4-[6-(4-methylsulfanylphenoxy)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C20H30O3S
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)SC)C(=O)CC
InChI
InChI=1S/C20H30O3S/c1-4-19(21)18(20(22)5-2)10-8-6-7-9-15-23-16-11-13-17(24-3)14-12-16/h11-14,18H,4-10,15H2,1-3H3
InChIKey
XHZNZXMMPRUUOL-UHFFFAOYSA-N
Compound name
4-[6-(4-methylsulfanylphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.19156 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19884 187.8
[M+Na]+ 373.18078 190.8
[M-H]- 349.18428 189.8
[M+NH4]+ 368.22538 201.2
[M+K]+ 389.15472 187.1
[M+H-H2O]+ 333.18882 180.0
[M+HCOO]- 395.18976 201.3
[M+CH3COO]- 409.20541 215.8
[M+Na-2H]- 371.16623 183.2
[M]+ 350.19101 195.2
[M]- 350.19211 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.