CID 20846346

78078-51-0

Structural Information

Molecular Formula
C13H22O3
SMILES
CC/C=C\CCC(=O)CCC1OCCCO1
InChI
InChI=1S/C13H22O3/c1-2-3-4-5-7-12(14)8-9-13-15-10-6-11-16-13/h3-4,13H,2,5-11H2,1H3/b4-3-
InChIKey
WDDXOWKFBRTFGR-ARJAWSKDSA-N
Compound name
(Z)-1-(1,3-dioxan-2-yl)non-6-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.164166 156.2
[M+Na]+ 249.146108 159.3
[M-H]- 225.149614 159.4
[M+NH4]+ 244.190713 171.3
[M+K]+ 265.120048 159.7
[M+H-H2O]+ 209.154150 149.7
[M+HCOO]- 271.155091 173.3
[M+CH3COO]- 285.170741 189.2
[M+Na-2H]- 247.131556 160.0
[M]+ 226.15634142 156.7
[M]- 226.15743858 156.7
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

No patent data available for this compound.