CID 20544719

1,3-dioxo-2,3-dihydro-1h-isoindole-4-carboxylic acid

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=CC2=C(C(=C1)C(=O)O)C(=O)NC2=O
InChI
InChI=1S/C9H5NO4/c11-7-4-2-1-3-5(9(13)14)6(4)8(12)10-7/h1-3H,(H,13,14)(H,10,11,12)
InChIKey
BADJECWYJALBEL-UHFFFAOYSA-N
Compound name
1,3-dioxoisoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

191.02185 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 135.2
[M+Na]+ 214.011068 145.1
[M-H]- 190.014574 136.6
[M+NH4]+ 209.055673 155.1
[M+K]+ 229.985008 141.8
[M+H-H2O]+ 174.019110 130.2
[M+HCOO]- 236.020051 155.0
[M+CH3COO]- 250.035701 176.8
[M+Na-2H]- 211.996516 139.2
[M]+ 191.02130142 134.3
[M]- 191.02239858 134.3
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

patents stripe