CID 22718

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

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC1(OCCC(O1)C)C
InChI
InChI=1S/C12H24O2/c1-4-5-6-7-9-12(3)13-10-8-11(2)14-12/h11H,4-10H2,1-3H3
InChIKey
WJCBEYZNPAIPMV-UHFFFAOYSA-N
Compound name
2-hexyl-2,4-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

200.17763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 148.4
[M+Na]+ 223.16685 153.4
[M-H]- 199.17035 152.4
[M+NH4]+ 218.21145 167.2
[M+K]+ 239.14079 154.7
[M+H-H2O]+ 183.17489 143.2
[M+HCOO]- 245.17583 166.2
[M+CH3COO]- 259.19148 186.3
[M+Na-2H]- 221.15230 154.5
[M]+ 200.17708 149.9
[M]- 200.17818 149.9
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