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]+ 173.153606 140.9
[M+Na]+ 195.135548 145.9
[M-H]- 171.139054 144.9
[M+NH4]+ 190.180153 158.8
[M+K]+ 211.109488 147.3
[M+H-H2O]+ 155.143590 135.3
[M+HCOO]- 217.144531 159.4
[M+CH3COO]- 231.160181 180.7
[M+Na-2H]- 193.120996 146.9
[M]+ 172.14578142 141.4
[M]- 172.14687858 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