CID 6446791

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

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]+ 279.159076 164.2
[M+Na]+ 301.141018 171.7
[M-H]- 277.144524 167.8
[M+NH4]+ 296.185623 180.9
[M+K]+ 317.114958 169.6
[M+H-H2O]+ 261.149060 157.6
[M+HCOO]- 323.150001 186.8
[M+CH3COO]- 337.165651 202.5
[M+Na-2H]- 299.126466 165.6
[M]+ 278.15125142 171.6
[M]- 278.15234858 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