CID 6096781

Schembl9937087

Structural Information

Molecular Formula

C₁₃H₁₂N₂OS

SMILES

C1=CC=C(C=C1)CNC(=O)C2=CC=CNC2=S

InChI

InChI=1S/C13H12N2OS/c16-12(11-7-4-8-14-13(11)17)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,17)(H,15,16)

InChIKey

NSOAUNRMNHDPGB-UHFFFAOYSA-N

Compound name

N-benzyl-2-sulfanylidene-1H-pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 244.06703 Da
Monoisotopic Mass: 1.8
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]+	245.07431	152.2
[M+Na]+	267.05625	159.7
[M-H]-	243.05975	156.4
[M+NH4]+	262.10085	167.7
[M+K]+	283.03019	153.5
[M+H-H2O]+	227.06429	144.6
[M+HCOO]-	289.06523	169.6
[M+CH3COO]-	303.08088	189.5
[M+Na-2H]-	265.04170	156.1
[M]+	244.06648	150.8
[M]-	244.06758	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe