CID 6446392

1-penten-3-one, 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)-

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)(C)C(=O)/C=C/C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C16H22O4/c1-16(2,3)15(17)8-7-11-9-13(19-5)14(20-6)10-12(11)18-4/h7-10H,1-6H3/b8-7+
InChIKey
KOSODCLZHIVNBI-BQYQJAHWSA-N
Compound name
(E)-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 163.6
[M+Na]+ 301.141018 171.6
[M-H]- 277.144524 167.6
[M+NH4]+ 296.185623 180.6
[M+K]+ 317.114958 170.1
[M+H-H2O]+ 261.149060 157.8
[M+HCOO]- 323.150001 184.7
[M+CH3COO]- 337.165651 202.2
[M+Na-2H]- 299.126466 166.0
[M]+ 278.15125142 170.5
[M]- 278.15234858 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

patents stripe