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

5
Annotation Hits: 538
References: 7239
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	154.1
[M+Na]+	279.06750	159.5
[M-H]-	255.07100	163.1
[M+NH4]+	274.11210	171.1
[M+K]+	295.04144	155.4
[M+H-H2O]+	239.07554	145.1
[M+HCOO]-	301.07648	179.8
[M+CH3COO]-	315.09213	204.8
[M+Na-2H]-	277.05295	161.6
[M]+	256.07773	153.6
[M]-	256.07883	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe