CID 96021

4-isopropyl-5,5-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C)C1C(COCO1)(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)8-9(3,4)5-10-6-11-8/h7-8H,5-6H2,1-4H3
InChIKey
KBYHWUXTLMRZHL-UHFFFAOYSA-N
Compound name
5,5-dimethyl-4-propan-2-yl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

158.13068 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 134.6
[M+Na]+ 181.119898 140.7
[M-H]- 157.123404 139.3
[M+NH4]+ 176.164503 155.1
[M+K]+ 197.093838 143.2
[M+H-H2O]+ 141.127940 130.3
[M+HCOO]- 203.128881 152.5
[M+CH3COO]- 217.144531 178.1
[M+Na-2H]- 179.105346 141.3
[M]+ 158.13013142 134.5
[M]- 158.13122858 134.5
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