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

1
Annotation Hits: 13
References: 86
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]+	279.04341	154.5
[M+Na]+	301.02535	167.5
[M+NH4]+	296.06995	161.8
[M+K]+	316.99929	163.0
[M-H]-	277.02885	159.1
[M+Na-2H]-	299.01080	162.6
[M]+	278.03558	157.9
[M]-	278.03668	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe