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

73
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 134.6
[M+Na]+ 181.11990 140.7
[M-H]- 157.12340 139.3
[M+NH4]+ 176.16450 155.1
[M+K]+ 197.09384 143.2
[M+H-H2O]+ 141.12794 130.3
[M+HCOO]- 203.12888 152.5
[M+CH3COO]- 217.14453 178.1
[M+Na-2H]- 179.10535 141.3
[M]+ 158.13013 134.5
[M]- 158.13123 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