CID 146155190

3,3-dimethyl-1,4-dioxane-2-carbaldehyde

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1(C(OCCO1)C=O)C
InChI
InChI=1S/C7H12O3/c1-7(2)6(5-8)9-3-4-10-7/h5-6H,3-4H2,1-2H3
InChIKey
ONDDOXAGFAIHBE-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1,4-dioxane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.07864 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 126.5
[M+Na]+ 167.06786 133.8
[M-H]- 143.07136 131.4
[M+NH4]+ 162.11246 147.4
[M+K]+ 183.04180 136.3
[M+H-H2O]+ 127.07590 122.2
[M+HCOO]- 189.07684 146.4
[M+CH3COO]- 203.09249 172.4
[M+Na-2H]- 165.05331 135.5
[M]+ 144.07809 127.0
[M]- 144.07919 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

No patent data available for this compound.