CID 95612

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

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCC1OCCC(O1)C
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-10-11-8-7-9(2)12-10/h9-10H,3-8H2,1-2H3
InChIKey
PAZFSHXCNQDZKF-UHFFFAOYSA-N
Compound name
4-methyl-2-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

172.14633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 140.9
[M+Na]+ 195.13555 145.9
[M-H]- 171.13905 144.9
[M+NH4]+ 190.18015 158.8
[M+K]+ 211.10949 147.3
[M+H-H2O]+ 155.14359 135.3
[M+HCOO]- 217.14453 159.4
[M+CH3COO]- 231.16018 180.7
[M+Na-2H]- 193.12100 146.9
[M]+ 172.14578 141.4
[M]- 172.14688 141.4
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