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

3
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

literature stripe

Patent stripe

patents stripe