CID 123991934

1372711-57-3

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

CCN1N=C(C(=N1)Br)C(=O)O

InChI

InChI=1S/C5H6BrN3O2/c1-2-9-7-3(5(10)11)4(6)8-9/h2H2,1H3,(H,10,11)

InChIKey

HXADUESUEHSHNP-UHFFFAOYSA-N

Compound name

5-bromo-2-ethyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.96434 Da
Monoisotopic Mass: 1.4
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]+	219.971616	134.1
[M+Na]+	241.953558	147.6
[M-H]-	217.957064	136.2
[M+NH4]+	236.998163	153.7
[M+K]+	257.927498	137.5
[M+H-H2O]+	201.961600	133.3
[M+HCOO]-	263.962541	152.8
[M+CH3COO]-	277.978191	181.9
[M+Na-2H]-	239.939006	140.2
[M]+	218.96379142	153.7
[M]-	218.96488858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe