CID 74888900

1428532-83-5

Structural Information

Molecular Formula

C₇H₆BrN₃O

SMILES

CC1=CC2=NNC(=O)N2C=C1Br

InChI

InChI=1S/C7H6BrN3O/c1-4-2-6-9-10-7(12)11(6)3-5(4)8/h2-3H,1H3,(H,10,12)

InChIKey

OSBMVOFCIXXFCZ-UHFFFAOYSA-N

Compound name

6-bromo-7-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.96942 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]+	227.97670	135.3
[M+Na]+	249.95864	151.5
[M-H]-	225.96214	139.0
[M+NH4]+	245.00324	156.2
[M+K]+	265.93258	139.6
[M+H-H2O]+	209.96668	135.2
[M+HCOO]-	271.96762	155.5
[M+CH3COO]-	285.98327	151.4
[M+Na-2H]-	247.94409	144.5
[M]+	226.96887	155.7
[M]-	226.96997	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe