CID 6482388

Chembl197465

Structural Information

Molecular Formula

C₁₈H₁₃ClN₂O₃S

SMILES

C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(S3)C#CCO)Cl

InChI

InChI=1S/C18H13ClN2O3S/c19-12-5-3-11(4-6-12)9-20-17(24)15-10-21-18-14(16(15)23)8-13(25-18)2-1-7-22/h3-6,8,10,22H,7,9H2,(H,20,24)(H,21,23)

InChIKey

GKOYKNWKHOAZMQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 372.03354 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]+	373.040816	194.7
[M+Na]+	395.022758	207.7
[M-H]-	371.026264	197.3
[M+NH4]+	390.067363	207.0
[M+K]+	410.996698	197.2
[M+H-H2O]+	355.030800	182.6
[M+HCOO]-	417.031741	201.7
[M+CH3COO]-	431.047391	202.8
[M+Na-2H]-	393.008206	193.2
[M]+	372.03299142	193.6
[M]-	372.03408858	193.6

Literature stripe

literature stripe

Patent stripe

patents stripe