CID 66267

Amidapsone

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃S

SMILES

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

InChI

InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)

InChIKey

UPWPBIUUSLIWAI-UHFFFAOYSA-N

Compound name

[4-(4-aminophenyl)sulfonylphenyl]urea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 717
Patents: 291.06775 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]+	292.075026	162.8
[M+Na]+	314.056968	169.7
[M-H]-	290.060474	168.9
[M+NH4]+	309.101573	177.0
[M+K]+	330.030908	164.9
[M+H-H2O]+	274.065010	155.0
[M+HCOO]-	336.065951	182.5
[M+CH3COO]-	350.081601	203.8
[M+Na-2H]-	312.042416	166.6
[M]+	291.06720142	161.2
[M]-	291.06829858	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe