CID 21437

5343-99-7

Structural Information

Molecular Formula
C12H6O3
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=O)OC3=O
InChI
InChI=1S/C12H6O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-6H
InChIKey
IDVDAZFXGGNIDQ-UHFFFAOYSA-N
Compound name
benzo[e][2]benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

10396
Patents

198.0317 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03898 135.7
[M+Na]+ 221.02092 147.0
[M-H]- 197.02442 142.8
[M+NH4]+ 216.06552 158.0
[M+K]+ 236.99486 144.5
[M+H-H2O]+ 181.02896 130.7
[M+HCOO]- 243.02990 158.5
[M+CH3COO]- 257.04555 150.9
[M+Na-2H]- 219.00637 143.9
[M]+ 198.03115 138.3
[M]- 198.03225 138.3
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