CID 5377108

3-buten-2-one, 4-(2,6-dimethoxy-4-pentylphenyl)-

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCC1=CC(=C(C(=C1)OC)/C=C/C(=O)C)OC
InChI
InChI=1S/C17H24O3/c1-5-6-7-8-14-11-16(19-3)15(10-9-13(2)18)17(12-14)20-4/h9-12H,5-8H2,1-4H3/b10-9+
InChIKey
XPWFZKSZSONJDK-MDZDMXLPSA-N
Compound name
(E)-4-(2,6-dimethoxy-4-pentylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 165.9
[M+Na]+ 299.16177 173.0
[M-H]- 275.16527 169.3
[M+NH4]+ 294.20637 182.8
[M+K]+ 315.13571 170.1
[M+H-H2O]+ 259.16981 159.3
[M+HCOO]- 321.17075 187.9
[M+CH3COO]- 335.18640 203.4
[M+Na-2H]- 297.14722 166.6
[M]+ 276.17200 172.2
[M]- 276.17310 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe