CID 684716

F 1685

Structural Information

Molecular Formula

C₁₅H₁₀ClN₃OS

SMILES

C1=CC(=CN=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H10ClN3OS/c16-12-5-3-10(4-6-12)13-9-21-15(18-13)19-14(20)11-2-1-7-17-8-11/h1-9H,(H,18,19,20)

InChIKey

ZESKMBWNUBIXPJ-UHFFFAOYSA-N

Compound name

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 315.02332 Da
Monoisotopic Mass: 3.3
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]+	316.03060	168.6
[M+Na]+	338.01254	178.5
[M-H]-	314.01604	176.6
[M+NH4]+	333.05714	183.2
[M+K]+	353.98648	171.6
[M+H-H2O]+	298.02058	160.3
[M+HCOO]-	360.02152	183.1
[M+CH3COO]-	374.03717	180.3
[M+Na-2H]-	335.99799	170.6
[M]+	315.02277	172.0
[M]-	315.02387	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe