CID 15744245

4-benzyloxane-2,6-dione

Structural Information

Molecular Formula
C12H12O3
SMILES
C1C(CC(=O)OC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C12H12O3/c13-11-7-10(8-12(14)15-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
GMZLJCJCIBNHIF-UHFFFAOYSA-N
Compound name
4-benzyloxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 141.7
[M+Na]+ 227.06786 148.6
[M-H]- 203.07136 148.9
[M+NH4]+ 222.11246 159.2
[M+K]+ 243.04180 147.3
[M+H-H2O]+ 187.07590 134.9
[M+HCOO]- 249.07684 162.6
[M+CH3COO]- 263.09249 183.8
[M+Na-2H]- 225.05331 147.5
[M]+ 204.07809 140.1
[M]- 204.07919 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe