CID 79462

2,5,5-trimethyl-2-propyl-1,3-dioxane

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCC1(OCC(CO1)(C)C)C
InChI
InChI=1S/C10H20O2/c1-5-6-10(4)11-7-9(2,3)8-12-10/h5-8H2,1-4H3
InChIKey
YVIHJMSLCZGXLX-UHFFFAOYSA-N
Compound name
2,5,5-trimethyl-2-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

172.14633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 136.3
[M+Na]+ 195.13555 143.1
[M-H]- 171.13905 141.2
[M+NH4]+ 190.18015 158.3
[M+K]+ 211.10949 145.3
[M+H-H2O]+ 155.14359 132.5
[M+HCOO]- 217.14453 154.8
[M+CH3COO]- 231.16018 180.0
[M+Na-2H]- 193.12100 145.0
[M]+ 172.14578 137.6
[M]- 172.14688 137.6
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