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]+ 221.11722 153.2
[M+Na]+ 243.09916 157.7
[M-H]- 219.10266 155.8
[M+NH4]+ 238.14376 160.8
[M+K]+ 259.07310 158.7
[M+H-H2O]+ 203.10720 149.5
[M+HCOO]- 265.10814 161.2
[M+CH3COO]- 279.12379 224.6
[M+Na-2H]- 241.08461 154.3
[M]+ 220.10939 153.3
[M]- 220.11049 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.