CID 93882

3-(5,5-dimethyl-1,3-dioxan-2-yl)propanal

Structural Information

Molecular Formula
C9H16O3
SMILES
CC1(COC(OC1)CCC=O)C
InChI
InChI=1S/C9H16O3/c1-9(2)6-11-8(12-7-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3
InChIKey
WLUYPGQZOFXAFA-UHFFFAOYSA-N
Compound name
3-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

172.10994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 135.9
[M+Na]+ 195.099158 142.4
[M-H]- 171.102664 140.5
[M+NH4]+ 190.143763 155.7
[M+K]+ 211.073098 144.3
[M+H-H2O]+ 155.107200 131.2
[M+HCOO]- 217.108141 155.1
[M+CH3COO]- 231.123791 178.4
[M+Na-2H]- 193.084606 143.8
[M]+ 172.10939142 137.2
[M]- 172.11048858 137.2
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