CID 6156677

4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)(C)C(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C16H22O4/c1-16(2,3)14(17)8-7-11-9-12(18-4)15(20-6)13(10-11)19-5/h7-10H,1-6H3/b8-7+
InChIKey
JFUADQDIVYIHHG-BQYQJAHWSA-N
Compound name
(E)-4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-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 163.6
[M+Na]+ 301.14102 171.6
[M-H]- 277.14452 167.6
[M+NH4]+ 296.18562 180.6
[M+K]+ 317.11496 170.1
[M+H-H2O]+ 261.14906 157.8
[M+HCOO]- 323.15000 184.7
[M+CH3COO]- 337.16565 202.2
[M+Na-2H]- 299.12647 166.0
[M]+ 278.15125 170.5
[M]- 278.15235 170.5
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

No patent data available for this compound.