CID 89024

4-(methylsulfonyl)-2-nitroaniline

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

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

InChI

InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

InChIKey

NDZFWKZHVAUUTN-UHFFFAOYSA-N

Compound name

4-methylsulfonyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 100
Patents: 216.02048 Da
Monoisotopic Mass: 0.4
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]+	217.02776	139.4
[M+Na]+	239.00970	150.4
[M+NH4]+	234.05430	146.3
[M+K]+	254.98364	147.6
[M-H]-	215.01320	141.3
[M+Na-2H]-	236.99515	144.3
[M]+	216.01993	141.6
[M]-	216.02103	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe