CID 97843

1,3-dioxane, 2,4-dimethyl-2-(4-methyl-3-pentenyl)-

Structural Information

Molecular Formula
C12H22O2
SMILES
CC1CCOC(O1)(C)CCC=C(C)C
InChI
InChI=1S/C12H22O2/c1-10(2)6-5-8-12(4)13-9-7-11(3)14-12/h6,11H,5,7-9H2,1-4H3
InChIKey
CUALKFUPFIXKCZ-UHFFFAOYSA-N
Compound name
2,4-dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

198.16199 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 147.4
[M+Na]+ 221.151208 152.6
[M-H]- 197.154714 151.6
[M+NH4]+ 216.195813 166.3
[M+K]+ 237.125148 153.7
[M+H-H2O]+ 181.159250 142.5
[M+HCOO]- 243.160191 164.4
[M+CH3COO]- 257.175841 185.7
[M+Na-2H]- 219.136656 152.4
[M]+ 198.16144142 147.5
[M]- 198.16253858 147.5
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