CID 347826

Butyraldehyde, cyclic acetal with glycerol

Structural Information

Molecular Formula
C7H14O3
SMILES
CCCC1OCC(CO1)O
InChI
InChI=1S/C7H14O3/c1-2-3-7-9-4-6(8)5-10-7/h6-8H,2-5H2,1H3
InChIKey
CWHITFXDAQDUII-UHFFFAOYSA-N
Compound name
2-propyl-1,3-dioxan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

146.0943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.101576 130.6
[M+Na]+ 169.083518 136.3
[M-H]- 145.087024 133.7
[M+NH4]+ 164.128123 148.7
[M+K]+ 185.057458 138.0
[M+H-H2O]+ 129.091560 125.5
[M+HCOO]- 191.092501 148.8
[M+CH3COO]- 205.108151 171.0
[M+Na-2H]- 167.068966 137.7
[M]+ 146.09375142 129.6
[M]- 146.09484858 129.6
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