CID 98115

4-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Structural Information

Molecular Formula
C14H12O3
SMILES
C1C=CC(C2C1C(=O)OC2=O)C3=CC=CC=C3
InChI
InChI=1S/C14H12O3/c15-13-11-8-4-7-10(12(11)14(16)17-13)9-5-2-1-3-6-9/h1-7,10-12H,8H2
InChIKey
SISNVYGRWPGDFF-UHFFFAOYSA-N
Compound name
4-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 148.4
[M+Na]+ 251.06786 161.8
[M+NH4]+ 246.11246 157.6
[M+K]+ 267.04180 156.8
[M-H]- 227.07136 153.7
[M+Na-2H]- 249.05331 154.3
[M]+ 228.07809 151.8
[M]- 228.07919 151.8
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