CID 3032337

Diphenylthiocarbazide

Structural Information

Molecular Formula

C₁₃H₁₄N₄S

SMILES

C1=CC=C(C=C1)NNC(=S)NNC2=CC=CC=C2

InChI

InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

InChIKey

BNSNUHPJRKTRNT-UHFFFAOYSA-N

Compound name

1,3-dianilinothiourea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 85
Patents: 258.0939 Da
Monoisotopic Mass: 3.7
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]+	259.10118	152.7
[M+Na]+	281.08312	156.9
[M-H]-	257.08662	158.8
[M+NH4]+	276.12772	168.2
[M+K]+	297.05706	151.6
[M+H-H2O]+	241.09116	144.3
[M+HCOO]-	303.09210	175.3
[M+CH3COO]-	317.10775	201.5
[M+Na-2H]-	279.06857	159.6
[M]+	258.09335	149.3
[M]-	258.09445	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe