CID 94569

2-butyl-4,4,6-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCC1OC(CC(O1)(C)C)C
InChI
InChI=1S/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3
InChIKey
QUBNQDBPPTZYJL-UHFFFAOYSA-N
Compound name
2-butyl-4,4,6-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

385
Patents

186.16199 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 142.8
[M+Na]+ 209.151208 149.2
[M-H]- 185.154714 147.4
[M+NH4]+ 204.195813 162.5
[M+K]+ 225.125148 150.8
[M+H-H2O]+ 169.159250 138.2
[M+HCOO]- 231.160191 161.0
[M+CH3COO]- 245.175841 184.4
[M+Na-2H]- 207.136656 149.0
[M]+ 186.16144142 144.4
[M]- 186.16253858 144.4
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