CID 15651949

139535-51-6

Structural Information

Molecular Formula

C₆H₄BrN₃OS

SMILES

CC1=CC(=O)N2C(=N1)SC(=N2)Br

InChI

InChI=1S/C6H4BrN3OS/c1-3-2-4(11)10-6(8-3)12-5(7)9-10/h2H,1H3

InChIKey

AIPJVKHLEHRDNF-UHFFFAOYSA-N

Compound name

2-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 244.92586 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]+	245.93314	129.0
[M+Na]+	267.91508	147.2
[M-H]-	243.91858	134.7
[M+NH4]+	262.95968	151.0
[M+K]+	283.88902	135.6
[M+H-H2O]+	227.92312	129.9
[M+HCOO]-	289.92406	146.6
[M+CH3COO]-	303.93971	146.3
[M+Na-2H]-	265.90053	136.9
[M]+	244.92531	153.4
[M]-	244.92641	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe