CID 42943777

1000932-43-3

Structural Information

Molecular Formula

C₈H₈BrN₃O

SMILES

C1=CC2=NN(C(=O)N2C=C1)CCBr

InChI

InChI=1S/C8H8BrN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2

InChIKey

GPDBWVRDLHOYHR-UHFFFAOYSA-N

Compound name

2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 240.98508 Da
Monoisotopic Mass: 1.0
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]+	241.99236	139.0
[M+Na]+	263.97430	154.3
[M-H]-	239.97780	143.4
[M+NH4]+	259.01890	159.7
[M+K]+	279.94824	143.1
[M+H-H2O]+	223.98234	138.2
[M+HCOO]-	285.98328	160.2
[M+CH3COO]-	299.99893	154.9
[M+Na-2H]-	261.95975	148.8
[M]+	240.98453	161.1
[M]-	240.98563	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe