CID 12576

3-nitrobenzamide

Structural Information

Molecular Formula

C₇H₆N₂O₃

SMILES

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

InChI

InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)

InChIKey

KWAYEPXDGHYGRW-UHFFFAOYSA-N

Compound name

3-nitrobenzamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 1108
Patents: 166.03784 Da
Monoisotopic Mass: 0.8
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]+	167.04512	130.0
[M+Na]+	189.02706	141.9
[M+NH4]+	184.07166	137.7
[M+K]+	205.00100	139.9
[M-H]-	165.03056	133.0
[M+Na-2H]-	187.01251	136.1
[M]+	166.03729	132.2
[M]-	166.03839	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe