CID 57449683

3-(oxan-4-yl)propanal

Structural Information

Molecular Formula
C8H14O2
SMILES
C1COCCC1CCC=O
InChI
InChI=1S/C8H14O2/c9-5-1-2-8-3-6-10-7-4-8/h5,8H,1-4,6-7H2
InChIKey
MPQGHLGJSCIVNS-UHFFFAOYSA-N
Compound name
3-(oxan-4-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

142.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 129.8
[M+Na]+ 165.088598 134.8
[M-H]- 141.092104 133.1
[M+NH4]+ 160.133203 149.8
[M+K]+ 181.062538 135.3
[M+H-H2O]+ 125.096640 124.3
[M+HCOO]- 187.097581 150.1
[M+CH3COO]- 201.113231 172.5
[M+Na-2H]- 163.074046 136.7
[M]+ 142.09883142 127.9
[M]- 142.09992858 127.9
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