CID 51043339

1207755-03-0

Structural Information

Molecular Formula

C₃H₃BrN₄O

SMILES

C1(=NNC(=N1)Br)C(=O)N

InChI

InChI=1S/C3H3BrN4O/c4-3-6-2(1(5)9)7-8-3/h(H2,5,9)(H,6,7,8)

InChIKey

HDLLCASEDGLLHH-UHFFFAOYSA-N

Compound name

5-bromo-1H-1,2,4-triazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 189.94902 Da
Monoisotopic Mass: 0.2
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]+	190.95630	127.1
[M+Na]+	212.93824	139.7
[M-H]-	188.94174	128.6
[M+NH4]+	207.98284	146.9
[M+K]+	228.91218	128.9
[M+H-H2O]+	172.94628	125.6
[M+HCOO]-	234.94722	146.5
[M+CH3COO]-	248.96287	177.3
[M+Na-2H]-	210.92369	134.2
[M]+	189.94847	142.6
[M]-	189.94957	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe