CID 79745

2-pentyl-1,3-dioxane

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCCCC1OCCCO1
InChI
InChI=1S/C9H18O2/c1-2-3-4-6-9-10-7-5-8-11-9/h9H,2-8H2,1H3
InChIKey
SMUIAOJZCSQUSN-UHFFFAOYSA-N
Compound name
2-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

158.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 136.5
[M+Na]+ 181.119898 140.9
[M-H]- 157.123404 140.3
[M+NH4]+ 176.164503 154.7
[M+K]+ 197.093838 142.7
[M+H-H2O]+ 141.127940 130.8
[M+HCOO]- 203.128881 155.3
[M+CH3COO]- 217.144531 176.5
[M+Na-2H]- 179.105346 143.7
[M]+ 158.13013142 136.3
[M]- 158.13122858 136.3
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