CID 6479312

Schembl11635054

Structural Information

Molecular Formula
C18H24O3
SMILES
CC/C(=C\CCC1=CC2=C(C=C1)OCO2)/CCCC(=O)C
InChI
InChI=1S/C18H24O3/c1-3-15(7-4-6-14(2)19)8-5-9-16-10-11-17-18(12-16)21-13-20-17/h8,10-12H,3-7,9,13H2,1-2H3/b15-8+
InChIKey
WZMLRNBCBOCTAC-OVCLIPMQSA-N
Compound name
(E)-9-(1,3-benzodioxol-5-yl)-6-ethylnon-6-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

288.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 173.5
[M+Na]+ 311.16177 178.4
[M-H]- 287.16527 178.0
[M+NH4]+ 306.20637 189.1
[M+K]+ 327.13571 176.9
[M+H-H2O]+ 271.16981 167.2
[M+HCOO]- 333.17075 191.3
[M+CH3COO]- 347.18640 202.9
[M+Na-2H]- 309.14722 174.9
[M]+ 288.17200 177.7
[M]- 288.17310 177.7
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