CID 80505

2-hexyl-1,3-dioxane

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCCC1OCCCO1
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-7-10-11-8-6-9-12-10/h10H,2-9H2,1H3
InChIKey
DZTPGFWGNFJQFG-UHFFFAOYSA-N
Compound name
2-hexyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 141.3
[M+Na]+ 195.135548 145.2
[M-H]- 171.139054 144.8
[M+NH4]+ 190.180153 158.8
[M+K]+ 211.109488 146.7
[M+H-H2O]+ 155.143590 135.3
[M+HCOO]- 217.144531 159.7
[M+CH3COO]- 231.160181 179.6
[M+Na-2H]- 193.120996 147.9
[M]+ 172.14578142 141.3
[M]- 172.14687858 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe