CID 66826

Nitarsone

Structural Information

Molecular Formula

C₆H₆AsNO₅

SMILES

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

InChI

InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)

InChIKey

FUUFQLXAIUOWML-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)arsonic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 28
References: 580
Patents: 246.9462 Da
Monoisotopic Mass: None
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]+	247.953476	142.9
[M+Na]+	269.935418	150.0
[M-H]-	245.938924	144.2
[M+NH4]+	264.980023	159.9
[M+K]+	285.909358	144.1
[M+H-H2O]+	229.943460	142.1
[M+HCOO]-	291.944401	165.0
[M+CH3COO]-	305.960051	169.7
[M+Na-2H]-	267.920866	151.8
[M]+	246.94565142	140.7
[M]-	246.94674858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe