CID 6446791

1-(3,4,5-trimethoxyphenyl)-1-hepten-3-one

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C16H22O4/c1-5-6-7-13(17)9-8-12-10-14(18-2)16(20-4)15(11-12)19-3/h8-11H,5-7H2,1-4H3/b9-8+
InChIKey
WWJGFYZEEZTDHC-CMDGGOBGSA-N
Compound name
(E)-1-(3,4,5-trimethoxyphenyl)hept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 164.2
[M+Na]+ 301.14102 171.7
[M-H]- 277.14452 167.8
[M+NH4]+ 296.18562 180.9
[M+K]+ 317.11496 169.6
[M+H-H2O]+ 261.14906 157.6
[M+HCOO]- 323.15000 186.8
[M+CH3COO]- 337.16565 202.5
[M+Na-2H]- 299.12647 165.6
[M]+ 278.15125 171.6
[M]- 278.15235 171.6
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