CID 6434536

56751-03-2

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]+ 259.13286 162.6
[M+Na]+ 281.11480 168.8
[M-H]- 257.11830 167.6
[M+NH4]+ 276.15940 179.5
[M+K]+ 297.08874 167.3
[M+H-H2O]+ 241.12284 156.9
[M+HCOO]- 303.12378 181.3
[M+CH3COO]- 317.13943 195.5
[M+Na-2H]- 279.10025 165.2
[M]+ 258.12503 165.4
[M]- 258.12613 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