CID 11126391

102573-84-2

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1(OCC(CO1)C=O)C
InChI
InChI=1S/C7H12O3/c1-7(2)9-4-6(3-8)5-10-7/h3,6H,4-5H2,1-2H3
InChIKey
ALKYTHSHCFHVTO-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1,3-dioxane-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
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

literature stripe

Patent stripe

patents stripe