CID 460659

Chembl1581846

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

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

InChI

InChI=1S/C12H13N3O2S/c13-8-1-3-9(4-2-8)18(16,17)10-5-6-11(14)12(15)7-10/h1-7H,13-15H2

InChIKey

LMCLQTHHLNHUPN-UHFFFAOYSA-N

Compound name

4-(4-aminophenyl)sulfonylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 83
Patents: 263.07285 Da
Monoisotopic Mass: 0.3
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]+	264.08013	156.2
[M+Na]+	286.06207	164.6
[M-H]-	262.06557	162.2
[M+NH4]+	281.10667	171.7
[M+K]+	302.03601	159.1
[M+H-H2O]+	246.07011	148.9
[M+HCOO]-	308.07105	176.1
[M+CH3COO]-	322.08670	199.8
[M+Na-2H]-	284.04752	159.5
[M]+	263.07230	153.7
[M]-	263.07340	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe