CID 25265919

12,13-dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one

Structural Information

Molecular Formula
C14H20O3
SMILES
CC1=C2CCCCCOC(=O)CCC(=C1C)O2
InChI
InChI=1S/C14H20O3/c1-10-11(2)13-7-8-14(15)16-9-5-3-4-6-12(10)17-13/h3-9H2,1-2H3
InChIKey
WLZAQMWDLSAMIH-UHFFFAOYSA-N
Compound name
12,13-dimethyl-5,14-dioxabicyclo[9.2.1]tetradeca-1(13),11-dien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

236.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 150.1
[M+Na]+ 259.13047 157.1
[M-H]- 235.13397 152.4
[M+NH4]+ 254.17507 166.4
[M+K]+ 275.10441 157.9
[M+H-H2O]+ 219.13851 149.1
[M+HCOO]- 281.13945 166.8
[M+CH3COO]- 295.15510 186.8
[M+Na-2H]- 257.11592 153.6
[M]+ 236.14070 148.1
[M]- 236.14180 148.1
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