CID 14269

4-methyl-1,3-dioxane

Structural Information

Molecular Formula
C5H10O2
SMILES
CC1CCOCO1
InChI
InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
InChIKey
INCCMBMMWVKEGJ-UHFFFAOYSA-N
Compound name
4-methyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2797
Patents

102.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.07536 117.5
[M+Na]+ 125.05730 123.6
[M-H]- 101.06080 122.0
[M+NH4]+ 120.10190 137.9
[M+K]+ 141.03124 126.4
[M+H-H2O]+ 85.065340 112.7
[M+HCOO]- 147.06628 137.7
[M+CH3COO]- 161.08193 164.4
[M+Na-2H]- 123.04275 127.0
[M]+ 102.06753 115.8
[M]- 102.06863 115.8
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