CID 31466

Trans-5-hexyl-2-isopropyl-1,3-dioxane

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCC1COC(OC1)C(C)C
InChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-12-9-14-13(11(2)3)15-10-12/h11-13H,4-10H2,1-3H3
InChIKey
LIRCZIKSRNGLAW-UHFFFAOYSA-N
Compound name
5-hexyl-2-propan-2-yl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.19328 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 155.7
[M+Na]+ 237.18250 159.1
[M-H]- 213.18600 159.2
[M+NH4]+ 232.22710 171.8
[M+K]+ 253.15644 160.2
[M+H-H2O]+ 197.19054 149.5
[M+HCOO]- 259.19148 172.1
[M+CH3COO]- 273.20713 190.6
[M+Na-2H]- 235.16795 158.7
[M]+ 214.19273 156.6
[M]- 214.19383 156.6
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

No patent data available for this compound.