CID 682329

N-benzoyl-n'-(3-pyridinyl)thiourea

Structural Information

Molecular Formula

C₁₃H₁₁N₃OS

SMILES

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

InChI

InChI=1S/C13H11N3OS/c17-12(10-5-2-1-3-6-10)16-13(18)15-11-7-4-8-14-9-11/h1-9H,(H2,15,16,17,18)

InChIKey

VWKDOEKIAWXRHQ-UHFFFAOYSA-N

Compound name

N-(pyridin-3-ylcarbamothioyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 6
Patents: 257.0623 Da
Monoisotopic Mass: 2.4
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]+	258.06958	155.9
[M+Na]+	280.05152	161.8
[M-H]-	256.05502	161.2
[M+NH4]+	275.09612	170.8
[M+K]+	296.02546	157.0
[M+H-H2O]+	240.05956	147.6
[M+HCOO]-	302.06050	174.8
[M+CH3COO]-	316.07615	195.3
[M+Na-2H]-	278.03697	160.6
[M]+	257.06175	154.5
[M]-	257.06285	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe