CID 657262

Dithizone

Structural Information

Molecular Formula

C₁₃H₁₂N₄S

SMILES

C1=CC=C(C=C1)NNC(=S)N=NC2=CC=CC=C2

InChI

InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)

InChIKey

UOFGSWVZMUXXIY-UHFFFAOYSA-N

Compound name

1-anilino-3-phenyliminothiourea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 539
References: 6328
Patents: 256.07828 Da
Monoisotopic Mass: 4.2
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]+	257.08556	156.1
[M+Na]+	279.06750	167.3
[M+NH4]+	274.11210	165.1
[M+K]+	295.04144	157.5
[M-H]-	255.07100	163.5
[M+Na-2H]-	277.05295	166.8
[M]+	256.07773	160.1
[M]-	256.07883	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe