CID 700999

Thiocarbanilide

Structural Information

Molecular Formula

C₁₃H₁₂N₂S

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChIKey

FCSHMCFRCYZTRQ-UHFFFAOYSA-N

Compound name

1,3-diphenylthiourea

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 48
References: 11370
Patents: 228.07211 Da
Monoisotopic Mass: 2.2
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]+	229.07939	148.3
[M+Na]+	251.06133	154.3
[M-H]-	227.06483	154.8
[M+NH4]+	246.10593	165.9
[M+K]+	267.03527	149.2
[M+H-H2O]+	211.06937	140.9
[M+HCOO]-	273.07031	169.1
[M+CH3COO]-	287.08596	160.3
[M+Na-2H]-	249.04678	153.8
[M]+	228.07156	146.4
[M]-	228.07266	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe