CID 5274894

2-pyridinecarboxamide, 3-mercapto-n-phenyl-

Structural Information

Molecular Formula

C₁₂H₁₀N₂OS

SMILES

C1=CC=C(C=C1)NC(=O)C2=C(C=CC=N2)S

InChI

InChI=1S/C12H10N2OS/c15-12(11-10(16)7-4-8-13-11)14-9-5-2-1-3-6-9/h1-8,16H,(H,14,15)

InChIKey

JJIJNWILPUXGSY-UHFFFAOYSA-N

Compound name

N-phenyl-3-sulfanylpyridine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 230.05139 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]+	231.05867	148.1
[M+Na]+	253.04061	156.2
[M-H]-	229.04411	153.9
[M+NH4]+	248.08521	164.9
[M+K]+	269.01455	151.8
[M+H-H2O]+	213.04865	140.3
[M+HCOO]-	275.04959	167.2
[M+CH3COO]-	289.06524	189.7
[M+Na-2H]-	251.02606	152.9
[M]+	230.05084	148.9
[M]-	230.05194	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe