CID 734300

166096-57-7

Structural Information

Molecular Formula
C17H13NO4
SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)
InChIKey
ICDZUDIRGRAYIV-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

295.08447 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.091746 165.5
[M+Na]+ 318.073688 174.3
[M-H]- 294.077194 171.1
[M+NH4]+ 313.118293 181.5
[M+K]+ 334.047628 169.6
[M+H-H2O]+ 278.081730 158.0
[M+HCOO]- 340.082671 185.4
[M+CH3COO]- 354.098321 200.6
[M+Na-2H]- 316.059136 167.1
[M]+ 295.08392142 166.9
[M]- 295.08501858 166.9
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

No patent data available for this compound.