CID 21201

Disperse yellow 42

Structural Information

Molecular Formula

C₁₈H₁₅N₃O₄S

SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H

InChIKey

BBFRYSKTTHYWQZ-UHFFFAOYSA-N

Compound name

4-anilino-3-nitro-N-phenylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 1653
Patents: 369.07834 Da
Monoisotopic Mass: 4.4
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]+	370.085616	179.4
[M+Na]+	392.067558	183.7
[M-H]-	368.071064	188.7
[M+NH4]+	387.112163	189.3
[M+K]+	408.041498	174.1
[M+H-H2O]+	352.075600	174.1
[M+HCOO]-	414.076541	200.4
[M+CH3COO]-	428.092191	210.1
[M+Na-2H]-	390.053006	188.2
[M]+	369.07779142	177.6
[M]-	369.07888858	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe