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

26
Patents

208.14633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 149.5
[M+Na]+ 231.135548 154.4
[M-H]- 207.139054 156.6
[M+NH4]+ 226.180153 167.4
[M+K]+ 247.109488 154.5
[M+H-H2O]+ 191.143590 143.9
[M+HCOO]- 253.144531 166.9
[M+CH3COO]- 267.160181 186.9
[M+Na-2H]- 229.120996 150.8
[M]+ 208.14578142 146.8
[M]- 208.14687858 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