CID 458052

Chembl171274

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₂S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=C(C=C(C=C2)N)Cl

InChI

InChI=1S/C12H11ClN2O2S/c13-11-7-9(15)3-6-12(11)18(16,17)10-4-1-8(14)2-5-10/h1-7H,14-15H2

InChIKey

UXLUSWHFLRKFFZ-UHFFFAOYSA-N

Compound name

4-(4-aminophenyl)sulfonyl-3-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 282.02298 Da
Monoisotopic Mass: 1.8
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]+	283.03026	159.5
[M+Na]+	305.01220	169.5
[M-H]-	281.01570	166.2
[M+NH4]+	300.05680	176.0
[M+K]+	320.98614	162.9
[M+H-H2O]+	265.02024	153.7
[M+HCOO]-	327.02118	174.7
[M+CH3COO]-	341.03683	198.7
[M+Na-2H]-	302.99765	162.7
[M]+	282.02243	160.9
[M]-	282.02353	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe