CID 830900

Chembl241607

Structural Information

Molecular Formula
C16H11N3O6
SMILES
C1=CC(=CC=C1C(=O)O)NCN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O6/c20-14-12-6-5-11(19(24)25)7-13(12)15(21)18(14)8-17-10-3-1-9(2-4-10)16(22)23/h1-7,17H,8H2,(H,22,23)
InChIKey
DOTDVHOXONGBJN-UHFFFAOYSA-N
Compound name
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0648 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07208 171.7
[M+Na]+ 364.05402 178.1
[M-H]- 340.05752 177.5
[M+NH4]+ 359.09862 184.1
[M+K]+ 380.02796 170.4
[M+H-H2O]+ 324.06206 168.2
[M+HCOO]- 386.06300 193.6
[M+CH3COO]- 400.07865 205.0
[M+Na-2H]- 362.03947 176.5
[M]+ 341.06425 170.8
[M]- 341.06535 170.8
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.