CID 95401

2-hexyl-4-methyl-1,3-dioxane

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCCC1OCCC(O1)C
InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-11-12-9-8-10(2)13-11/h10-11H,3-9H2,1-2H3
InChIKey
WHAXQUXICKDLJD-UHFFFAOYSA-N
Compound name
2-hexyl-4-methyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

186.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 145.7
[M+Na]+ 209.151208 150.2
[M-H]- 185.154714 149.4
[M+NH4]+ 204.195813 163.0
[M+K]+ 225.125148 151.4
[M+H-H2O]+ 169.159250 139.8
[M+HCOO]- 231.160191 163.8
[M+CH3COO]- 245.175841 183.7
[M+Na-2H]- 207.136656 151.1
[M]+ 186.16144142 146.5
[M]- 186.16253858 146.5
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