CID 426419

Amino 4-nitrobenzoate

Structural Information

Molecular Formula

C₇H₆N₂O₄

SMILES

C1=CC(=CC=C1C(=O)ON)[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,8H2

InChIKey

VTKRSTQMGNRMHL-UHFFFAOYSA-N

Compound name

amino 4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 439
Patents: 182.03276 Da
Monoisotopic Mass: 1.2
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]+	183.040036	132.5
[M+Na]+	205.021978	139.5
[M-H]-	181.025484	136.1
[M+NH4]+	200.066583	150.8
[M+K]+	220.995918	134.8
[M+H-H2O]+	165.030020	131.0
[M+HCOO]-	227.030961	158.9
[M+CH3COO]-	241.046611	174.8
[M+Na-2H]-	203.007426	140.1
[M]+	182.03221142	130.5
[M]-	182.03330858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe