CID 106942436

Methyl 4-bromo-1-methyl-1h-1,2,3-triazole-5-carboxylate

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

CN1C(=C(N=N1)Br)C(=O)OC

InChI

InChI=1S/C5H6BrN3O2/c1-9-3(5(10)11-2)4(6)7-8-9/h1-2H3

InChIKey

LOVNSOYTTXMMKW-UHFFFAOYSA-N

Compound name

methyl 5-bromo-3-methyltriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.96434 Da
Monoisotopic Mass: 0.9
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	133.0
[M+Na]+	241.953558	147.2
[M-H]-	217.957064	136.5
[M+NH4]+	236.998163	153.5
[M+K]+	257.927498	137.9
[M+H-H2O]+	201.961600	132.2
[M+HCOO]-	263.962541	153.2
[M+CH3COO]-	277.978191	183.7
[M+Na-2H]-	239.939006	139.7
[M]+	218.96379142	154.4
[M]-	218.96488858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.