CID 801944

2-methyl-n-(pyridin-2-ylcarbamothioyl)benzamide

Structural Information

Molecular Formula

C₁₄H₁₃N₃OS

SMILES

CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=CC=N2

InChI

InChI=1S/C14H13N3OS/c1-10-6-2-3-7-11(10)13(18)17-14(19)16-12-8-4-5-9-15-12/h2-9H,1H3,(H2,15,16,17,18,19)

InChIKey

XOEPKIVHZOAKTP-UHFFFAOYSA-N

Compound name

2-methyl-N-(pyridin-2-ylcarbamothioyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.07794 Da
Monoisotopic Mass: 3.1
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]+	272.085216	160.6
[M+Na]+	294.067158	167.0
[M-H]-	270.070664	166.0
[M+NH4]+	289.111763	175.3
[M+K]+	310.041098	161.9
[M+H-H2O]+	254.075200	152.3
[M+HCOO]-	316.076141	179.2
[M+CH3COO]-	330.091791	199.5
[M+Na-2H]-	292.052606	164.0
[M]+	271.07739142	160.0
[M]-	271.07848858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.