CID 514069

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

Structural Information

Molecular Formula
C21H32O3
SMILES
CCC1=CC=C(C=C1)OCCCCCCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C21H32O3/c1-4-17-12-14-18(15-13-17)24-16-10-8-7-9-11-19(20(22)5-2)21(23)6-3/h12-15,19H,4-11,16H2,1-3H3
InChIKey
RVFUGQLVZZEOKC-UHFFFAOYSA-N
Compound name
4-[6-(4-ethylphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

332.23514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 186.4
[M+Na]+ 355.22436 189.3
[M-H]- 331.22786 188.3
[M+NH4]+ 350.26896 200.0
[M+K]+ 371.19830 186.3
[M+H-H2O]+ 315.23240 178.6
[M+HCOO]- 377.23334 205.0
[M+CH3COO]- 391.24899 215.2
[M+Na-2H]- 353.20981 183.7
[M]+ 332.23459 192.1
[M]- 332.23569 192.1
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.