CID 393160

Nsc694614

Structural Information

Molecular Formula

C₁₃H₉BrN₂OS

SMILES

CC1=CC2=C(N=C1)SN(C2=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C13H9BrN2OS/c1-8-6-11-12(15-7-8)18-16(13(11)17)10-4-2-9(14)3-5-10/h2-7H,1H3

InChIKey

BWZVJLYXJGXATI-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-5-methyl-[1,2]thiazolo[5,4-b]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 319.9619 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]+	320.96918	153.1
[M+Na]+	342.95112	170.1
[M-H]-	318.95462	162.8
[M+NH4]+	337.99572	173.3
[M+K]+	358.92506	157.2
[M+H-H2O]+	302.95916	153.4
[M+HCOO]-	364.96010	171.0
[M+CH3COO]-	378.97575	169.3
[M+Na-2H]-	340.93657	159.0
[M]+	319.96135	177.3
[M]-	319.96245	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.