CID 92193

3343-28-0

Structural Information

Molecular Formula
C13H9NO5
SMILES
C1CC(=O)OC(=O)C1N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H9NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2
InChIKey
ICDLEMPZXFCQEB-UHFFFAOYSA-N
Compound name
2-(2,6-dioxooxan-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

344
Patents

259.04807 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.055346 151.5
[M+Na]+ 282.037288 161.1
[M-H]- 258.040794 159.0
[M+NH4]+ 277.081893 168.5
[M+K]+ 298.011228 159.0
[M+H-H2O]+ 242.045330 144.9
[M+HCOO]- 304.046271 170.5
[M+CH3COO]- 318.061921 194.2
[M+Na-2H]- 280.022736 154.2
[M]+ 259.04752142 151.6
[M]- 259.04861858 151.6
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