CID 514057

4-(6-phenoxyhexyl)heptane-3,5-dione

Structural Information

Molecular Formula
C19H28O3
SMILES
CCC(=O)C(CCCCCCOC1=CC=CC=C1)C(=O)CC
InChI
InChI=1S/C19H28O3/c1-3-18(20)17(19(21)4-2)14-10-5-6-11-15-22-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3
InChIKey
PEMKJJMFYBKFTI-UHFFFAOYSA-N
Compound name
4-(6-phenoxyhexyl)heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

304.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 178.2
[M+Na]+ 327.19308 181.0
[M-H]- 303.19658 180.1
[M+NH4]+ 322.23768 192.6
[M+K]+ 343.16702 178.4
[M+H-H2O]+ 287.20112 170.5
[M+HCOO]- 349.20206 197.4
[M+CH3COO]- 363.21771 208.1
[M+Na-2H]- 325.17853 177.2
[M]+ 304.20331 182.8
[M]- 304.20441 182.8
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