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

2
Patents

198.16199 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 147.4
[M+Na]+ 221.15121 152.6
[M-H]- 197.15471 151.6
[M+NH4]+ 216.19581 166.3
[M+K]+ 237.12515 153.7
[M+H-H2O]+ 181.15925 142.5
[M+HCOO]- 243.16019 164.4
[M+CH3COO]- 257.17584 185.7
[M+Na-2H]- 219.13666 152.4
[M]+ 198.16144 147.5
[M]- 198.16254 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