CID 2032611

Chembl4064230

Structural Information

Molecular Formula

C₁₃H₁₂BrN₅O

SMILES

CC1=CC(=O)N2C(=N1)N=C(N2)NCC3=CC(=CC=C3)Br

InChI

InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H2,15,16,17,18)

InChIKey

LBKOKPSAJBPYIQ-UHFFFAOYSA-N

Compound name

2-[(3-bromophenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 333.02252 Da
Monoisotopic Mass: 1.5
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]+	334.029796	163.6
[M+Na]+	356.011738	177.8
[M-H]-	332.015244	168.8
[M+NH4]+	351.056343	178.4
[M+K]+	371.985678	164.0
[M+H-H2O]+	316.019780	161.0
[M+HCOO]-	378.020721	182.6
[M+CH3COO]-	392.036371	176.9
[M+Na-2H]-	353.997186	171.6
[M]+	333.02197142	183.7
[M]-	333.02306858	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe