CID 74762

1948-92-1

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₄S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H10N2O4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H,13H2

InChIKey

DMZVYFFBWHBWMO-UHFFFAOYSA-N

Compound name

4-(4-nitrophenyl)sulfonylaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 471
Patents: 278.03613 Da
Monoisotopic Mass: 2.0
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]+	279.043406	156.6
[M+Na]+	301.025348	163.7
[M-H]-	277.028854	163.4
[M+NH4]+	296.069953	171.2
[M+K]+	316.999288	155.3
[M+H-H2O]+	261.033390	153.7
[M+HCOO]-	323.034331	176.9
[M+CH3COO]-	337.049981	190.1
[M+Na-2H]-	299.010796	163.6
[M]+	278.03558142	155.2
[M]-	278.03667858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe