CID 2864090

1(3h)-isobenzofuranone, 3-(2-oxo-2-phenylethyl)-

Structural Information

Molecular Formula
C16H12O3
SMILES
C1=CC=C(C=C1)C(=O)CC2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C16H12O3/c17-14(11-6-2-1-3-7-11)10-15-12-8-4-5-9-13(12)16(18)19-15/h1-9,15H,10H2
InChIKey
HDFRRCTULQZGCK-UHFFFAOYSA-N
Compound name
3-phenacyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

252.07864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 154.7
[M+Na]+ 275.06786 162.9
[M-H]- 251.07136 163.2
[M+NH4]+ 270.11246 173.0
[M+K]+ 291.04180 160.1
[M+H-H2O]+ 235.07590 148.1
[M+HCOO]- 297.07684 176.7
[M+CH3COO]- 311.09249 193.6
[M+Na-2H]- 273.05331 159.3
[M]+ 252.07809 156.3
[M]- 252.07919 156.3
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