CID 98834

5-nitroisophthalamide

Structural Information

Molecular Formula

C₈H₇N₃O₄

SMILES

C1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C8H7N3O4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H,(H2,9,12)(H2,10,13)

InChIKey

SDQJTJLJXCWVQR-UHFFFAOYSA-N

Compound name

5-nitrobenzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 209.04366 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.05094	140.2
[M+Na]+	232.03288	149.9
[M+NH4]+	227.07748	146.0
[M+K]+	248.00682	149.8
[M-H]-	208.03638	142.3
[M+Na-2H]-	230.01833	144.1
[M]+	209.04311	141.5
[M]-	209.04421	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe