CID 84685271

3-(3-bromo-1h-1,2,4-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

C1=NC(=NN1CCC(=O)O)Br

InChI

InChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)

InChIKey

TXEJOIFLPSSUNA-UHFFFAOYSA-N

Compound name

3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.96434 Da
Monoisotopic Mass: 0.5
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]+	219.971616	134.4
[M+Na]+	241.953558	147.1
[M-H]-	217.957064	136.1
[M+NH4]+	236.998163	153.8
[M+K]+	257.927498	137.0
[M+H-H2O]+	201.961600	133.4
[M+HCOO]-	263.962541	153.1
[M+CH3COO]-	277.978191	180.8
[M+Na-2H]-	239.939006	141.1
[M]+	218.96379142	153.7
[M]-	218.96488858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.