CID 6434536

Octa-1,6-dien-3-one, 7-methyl-1-(3,4-methylenedioxyphenyl)-

Structural Information

Molecular Formula
C16H18O3
SMILES
CC(=CCCC(=O)/C=C/C1=CC2=C(C=C1)OCO2)C
InChI
InChI=1S/C16H18O3/c1-12(2)4-3-5-14(17)8-6-13-7-9-15-16(10-13)19-11-18-15/h4,6-10H,3,5,11H2,1-2H3/b8-6+
InChIKey
GWNVGUGEDNXVMR-SOFGYWHQSA-N
Compound name
(1E)-1-(1,3-benzodioxol-5-yl)-7-methylocta-1,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.12558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.132856 162.6
[M+Na]+ 281.114798 168.8
[M-H]- 257.118304 167.6
[M+NH4]+ 276.159403 179.5
[M+K]+ 297.088738 167.3
[M+H-H2O]+ 241.122840 156.9
[M+HCOO]- 303.123781 181.3
[M+CH3COO]- 317.139431 195.5
[M+Na-2H]- 279.100246 165.2
[M]+ 258.12503142 165.4
[M]- 258.12612858 165.4
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