CID 3007344

4-[(4-methoxyphenyl)methyl]heptane-3,5-dione

Structural Information

Molecular Formula
C15H20O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)OC)C(=O)CC
InChI
InChI=1S/C15H20O3/c1-4-14(16)13(15(17)5-2)10-11-6-8-12(18-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3
InChIKey
DPBJLIJJKUKOGA-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 158.2
[M+Na]+ 271.13047 163.7
[M-H]- 247.13397 161.3
[M+NH4]+ 266.17507 175.4
[M+K]+ 287.10441 162.2
[M+H-H2O]+ 231.13851 151.7
[M+HCOO]- 293.13945 178.9
[M+CH3COO]- 307.15510 197.4
[M+Na-2H]- 269.11592 158.9
[M]+ 248.14070 161.8
[M]- 248.14180 161.8
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