CID 91383855

Thienopyridone

Structural Information

Molecular Formula

C₁₃H₁₀N₂OS

SMILES

C1=CC=C(C=C1)C2=CC3=C(S2)C(=CNC3=O)N

InChI

InChI=1S/C13H10N2OS/c14-10-7-15-13(16)9-6-11(17-12(9)10)8-4-2-1-3-5-8/h1-7H,14H2,(H,15,16)

InChIKey

FBVOPOZVLBHOHR-UHFFFAOYSA-N

Compound name

7-amino-2-phenyl-5H-thieno[3,2-c]pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 23
Patents: 242.05139 Da
Monoisotopic Mass: 1.7
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]+	243.05867	149.4
[M+Na]+	265.04061	161.4
[M-H]-	241.04411	155.7
[M+NH4]+	260.08521	168.5
[M+K]+	281.01455	154.7
[M+H-H2O]+	225.04865	143.2
[M+HCOO]-	287.04959	169.4
[M+CH3COO]-	301.06524	163.0
[M+Na-2H]-	263.02606	153.8
[M]+	242.05084	150.9
[M]-	242.05194	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe