CID 211314

22891-52-7

Structural Information

Molecular Formula
C9H8O3
SMILES
C1COC(=O)C2=CC=CC=C2O1
InChI
InChI=1S/C9H8O3/c10-9-7-3-1-2-4-8(7)11-5-6-12-9/h1-4H,5-6H2
InChIKey
PYVNMBGWXYJCCL-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

164.04735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 124.5
[M+Na]+ 187.036568 131.0
[M-H]- 163.040074 131.5
[M+NH4]+ 182.081173 142.4
[M+K]+ 203.010508 135.6
[M+H-H2O]+ 147.044610 120.5
[M+HCOO]- 209.045551 144.6
[M+CH3COO]- 223.061201 138.5
[M+Na-2H]- 185.022016 134.9
[M]+ 164.04680142 122.6
[M]- 164.04789858 122.6
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