CID 3522587

1-(3,5-dimethoxyphenyl)heptan-1-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCCCCC(=O)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C15H22O3/c1-4-5-6-7-8-15(16)12-9-13(17-2)11-14(10-12)18-3/h9-11H,4-8H2,1-3H3
InChIKey
FMEATOMLFIVSDA-UHFFFAOYSA-N
Compound name
1-(3,5-dimethoxyphenyl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

250.15689 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 159.0
[M+Na]+ 273.146108 165.6
[M-H]- 249.149614 162.3
[M+NH4]+ 268.190713 176.6
[M+K]+ 289.120048 163.8
[M+H-H2O]+ 233.154150 152.3
[M+HCOO]- 295.155091 181.4
[M+CH3COO]- 309.170741 197.7
[M+Na-2H]- 271.131556 161.4
[M]+ 250.15634142 164.9
[M]- 250.15743858 164.9
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

patents stripe