CID 3040835

4-acetyl-5-phenyloxolan-2-one

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(=O)C1CC(=O)OC1C2=CC=CC=C2
InChI
InChI=1S/C12H12O3/c1-8(13)10-7-11(14)15-12(10)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKey
JRIZMXAHUIDMMH-UHFFFAOYSA-N
Compound name
4-acetyl-5-phenyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 142.3
[M+Na]+ 227.067858 149.8
[M-H]- 203.071364 149.9
[M+NH4]+ 222.112463 161.7
[M+K]+ 243.041798 148.9
[M+H-H2O]+ 187.075900 136.5
[M+HCOO]- 249.076841 164.4
[M+CH3COO]- 263.092491 184.2
[M+Na-2H]- 225.053306 145.4
[M]+ 204.07809142 142.3
[M]- 204.07918858 142.3
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

patents stripe