CID 10855590

2-formyl-5,5-dimethyl-1,3-dioxane

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1(COC(OC1)C=O)C
InChI
InChI=1S/C7H12O3/c1-7(2)4-9-6(3-8)10-5-7/h3,6H,4-5H2,1-2H3
InChIKey
MOIRUADWXSWMQT-UHFFFAOYSA-N
Compound name
5,5-dimethyl-1,3-dioxane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

144.07864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 126.5
[M+Na]+ 167.067858 133.8
[M-H]- 143.071364 131.4
[M+NH4]+ 162.112463 147.4
[M+K]+ 183.041798 136.3
[M+H-H2O]+ 127.075900 122.2
[M+HCOO]- 189.076841 146.4
[M+CH3COO]- 203.092491 172.4
[M+Na-2H]- 165.053306 135.5
[M]+ 144.07809142 127.0
[M]- 144.07918858 127.0
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