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
3
Annotation Hits

0
References

55
Patents

172.14633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 136.3
[M+Na]+ 195.135548 143.1
[M-H]- 171.139054 141.2
[M+NH4]+ 190.180153 158.3
[M+K]+ 211.109488 145.3
[M+H-H2O]+ 155.143590 132.5
[M+HCOO]- 217.144531 154.8
[M+CH3COO]- 231.160181 180.0
[M+Na-2H]- 193.120996 145.0
[M]+ 172.14578142 137.6
[M]- 172.14687858 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