CID 747682

186384-46-3

Structural Information

Molecular Formula
C14H8N2O4
SMILES
C1=CC=NC(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C14H8N2O4/c17-12-9-5-4-8(14(19)20)7-10(9)13(18)16(12)11-3-1-2-6-15-11/h1-7H,(H,19,20)
InChIKey
LNWAYWWOYHEHJX-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

268.0484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.055676 156.4
[M+Na]+ 291.037618 166.5
[M-H]- 267.041124 161.1
[M+NH4]+ 286.082223 172.1
[M+K]+ 307.011558 162.3
[M+H-H2O]+ 251.045660 148.6
[M+HCOO]- 313.046601 176.0
[M+CH3COO]- 327.062251 194.4
[M+Na-2H]- 289.023066 159.5
[M]+ 268.04785142 157.3
[M]- 268.04894858 157.3
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