CID 165729649

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate

Structural Information

Molecular Formula
C17H11NO4
SMILES
C1C(C2=CC=CC=C21)C(=O)ON3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C17H11NO4/c19-15-12-7-3-4-8-13(12)16(20)18(15)22-17(21)14-9-10-5-1-2-6-11(10)14/h1-8,14H,9H2
InChIKey
CASMBLJJBPWJCI-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.06882 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.076096 159.8
[M+Na]+ 316.058038 168.0
[M-H]- 292.061544 167.3
[M+NH4]+ 311.102643 171.1
[M+K]+ 332.031978 167.3
[M+H-H2O]+ 276.066080 147.4
[M+HCOO]- 338.067021 179.1
[M+CH3COO]- 352.082671 205.0
[M+Na-2H]- 314.043486 162.9
[M]+ 293.06827142 171.2
[M]- 293.06936858 171.2
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

No patent data available for this compound.