CID 13008

4,4-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C6H12O2
SMILES
CC1(CCOCO1)C
InChI
InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3
InChIKey
GDKSTFXHMBGCPG-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

741
Patents

116.08373 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 121.1
[M+Na]+ 139.07295 127.6
[M-H]- 115.07645 125.8
[M+NH4]+ 134.11755 143.0
[M+K]+ 155.04689 130.5
[M+H-H2O]+ 99.080990 116.9
[M+HCOO]- 161.08193 140.9
[M+CH3COO]- 175.09758 167.0
[M+Na-2H]- 137.05840 131.2
[M]+ 116.08318 120.1
[M]- 116.08428 120.1
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