CID 5271649

Chembl98663

Structural Information

Molecular Formula

C₁₃H₁₀N₂OS

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=C(S2)N=CC=C3

InChI

InChI=1S/C13H10N2OS/c16-13-11-7-4-8-14-12(11)17-15(13)9-10-5-2-1-3-6-10/h1-8H,9H2

InChIKey

NPRPLCPSBYIKNR-UHFFFAOYSA-N

Compound name

2-benzyl-[1,2]thiazolo[5,4-b]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 242.05139 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]+	243.05867	150.1
[M+Na]+	265.04061	162.7
[M-H]-	241.04411	156.6
[M+NH4]+	260.08521	168.9
[M+K]+	281.01455	157.1
[M+H-H2O]+	225.04865	142.8
[M+HCOO]-	287.04959	169.9
[M+CH3COO]-	301.06524	164.0
[M+Na-2H]-	263.02606	155.4
[M]+	242.05084	154.9
[M]-	242.05194	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe