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]+ 251.16417 159.0
[M+Na]+ 273.14611 165.6
[M-H]- 249.14961 162.3
[M+NH4]+ 268.19071 176.6
[M+K]+ 289.12005 163.8
[M+H-H2O]+ 233.15415 152.3
[M+HCOO]- 295.15509 181.4
[M+CH3COO]- 309.17074 197.7
[M+Na-2H]- 271.13156 161.4
[M]+ 250.15634 164.9
[M]- 250.15744 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