CID 677405

8-propionyl-1,6-benzodioxocane

Structural Information

Molecular Formula
C13H16O3
SMILES
CCC(=O)C1=CC2=C(C=C1)OCCCCO2
InChI
InChI=1S/C13H16O3/c1-2-11(14)10-5-6-12-13(9-10)16-8-4-3-7-15-12/h5-6,9H,2-4,7-8H2,1H3
InChIKey
PBUFBIACMNGNOK-UHFFFAOYSA-N
Compound name
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 153.2
[M+Na]+ 243.099158 157.7
[M-H]- 219.102664 155.8
[M+NH4]+ 238.143763 160.8
[M+K]+ 259.073098 158.7
[M+H-H2O]+ 203.107200 149.5
[M+HCOO]- 265.108141 161.2
[M+CH3COO]- 279.123791 224.6
[M+Na-2H]- 241.084606 154.3
[M]+ 220.10939142 153.3
[M]- 220.11048858 153.3
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.