CID 78860

5-ethyl-1,3-dioxane-5-methanol

Structural Information

Molecular Formula
C7H14O3
SMILES
CCC1(COCOC1)CO
InChI
InChI=1S/C7H14O3/c1-2-7(3-8)4-9-6-10-5-7/h8H,2-6H2,1H3
InChIKey
BGFBWRWYROQISE-UHFFFAOYSA-N
Compound name
(5-ethyl-1,3-dioxan-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

456
Patents

146.0943 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.10158 129.9
[M+Na]+ 169.08352 135.5
[M-H]- 145.08702 133.0
[M+NH4]+ 164.12812 149.7
[M+K]+ 185.05746 137.6
[M+H-H2O]+ 129.09156 125.4
[M+HCOO]- 191.09250 148.1
[M+CH3COO]- 205.10815 169.4
[M+Na-2H]- 167.06897 138.9
[M]+ 146.09375 128.8
[M]- 146.09485 128.8
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