CID 71587448

Perillaldehyde propyleneglycol acetal

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1COC(O1)C2=CCC(CC2)C(=C)C
InChI
InChI=1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13-14-8-10(3)15-13/h6,10-11,13H,1,4-5,7-8H2,2-3H3
InChIKey
WLEMGLXEMVZVIX-UHFFFAOYSA-N
Compound name
4-methyl-2-(4-prop-1-en-2-ylcyclohexen-1-yl)-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

29
Patents

208.14633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.5
[M+Na]+ 231.13555 154.4
[M-H]- 207.13905 156.6
[M+NH4]+ 226.18015 167.4
[M+K]+ 247.10949 154.5
[M+H-H2O]+ 191.14359 143.9
[M+HCOO]- 253.14453 166.9
[M+CH3COO]- 267.16018 186.9
[M+Na-2H]- 229.12100 150.8
[M]+ 208.14578 146.8
[M]- 208.14688 146.8
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