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]+ 294.07610 159.8
[M+Na]+ 316.05804 168.0
[M-H]- 292.06154 167.3
[M+NH4]+ 311.10264 171.1
[M+K]+ 332.03198 167.3
[M+H-H2O]+ 276.06608 147.4
[M+HCOO]- 338.06702 179.1
[M+CH3COO]- 352.08267 205.0
[M+Na-2H]- 314.04349 162.9
[M]+ 293.06827 171.2
[M]- 293.06937 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.