CID 45787647

959239-58-8

Structural Information

Molecular Formula

C₈H₅BrN₂OS

SMILES

C1=CC(=O)N(C=C1)C2=NC(=CS2)Br

InChI

InChI=1S/C8H5BrN2OS/c9-6-5-13-8(10-6)11-4-2-1-3-7(11)12/h1-5H

InChIKey

IMJCGKMXJJIWPE-UHFFFAOYSA-N

Compound name

1-(4-bromo-1,3-thiazol-2-yl)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 255.9306 Da
Monoisotopic Mass: 2.3
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]+	256.937876	134.9
[M+Na]+	278.919818	150.4
[M-H]-	254.923324	143.3
[M+NH4]+	273.964423	156.1
[M+K]+	294.893758	138.7
[M+H-H2O]+	238.927860	135.2
[M+HCOO]-	300.928801	153.2
[M+CH3COO]-	314.944451	151.5
[M+Na-2H]-	276.905266	140.9
[M]+	255.93005142	156.4
[M]-	255.93114858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe