CID 135485485

57508-64-2

Structural Information

Molecular Formula

C₈H₆BrN₃O

SMILES

C1=CC(=CC(=C1)Br)C2=NNC(=O)N2

InChI

InChI=1S/C8H6BrN3O/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

InChIKey

MOWCNQAKRIHBCM-UHFFFAOYSA-N

Compound name

3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 238.96942 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]+	239.97670	139.9
[M+Na]+	261.95864	153.2
[M-H]-	237.96214	143.7
[M+NH4]+	257.00324	157.9
[M+K]+	277.93258	140.4
[M+H-H2O]+	221.96668	138.9
[M+HCOO]-	283.96762	158.4
[M+CH3COO]-	297.98327	154.3
[M+Na-2H]-	259.94409	147.2
[M]+	238.96887	156.0
[M]-	238.96997	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.