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

72
Patents

158.13068 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 135.1
[M+Na]+ 181.11990 146.3
[M+NH4]+ 176.16450 145.2
[M+K]+ 197.09384 139.8
[M-H]- 157.12340 139.5
[M+Na-2H]- 179.10535 140.4
[M]+ 158.13013 138.1
[M]- 158.13123 138.1
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