CID 122885

32449-41-5

Structural Information

Molecular Formula

C₆H₅BrN₄O

SMILES

CC1=C(C(=O)N2C(=N1)N=CN2)Br

InChI

InChI=1S/C6H5BrN4O/c1-3-4(7)5(12)11-6(10-3)8-2-9-11/h2H,1H3,(H,8,9,10)

InChIKey

PBADSWFRDNMCQD-UHFFFAOYSA-N

Compound name

6-bromo-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 253
Patents: 227.96468 Da
Monoisotopic Mass: 0.4
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]+	228.97196	143.0
[M+Na]+	250.95390	147.6
[M+NH4]+	245.99850	146.4
[M+K]+	266.92784	149.6
[M-H]-	226.95740	141.0
[M+Na-2H]-	248.93935	145.4
[M]+	227.96413	141.7
[M]-	227.96523	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe