CID 45791282

5-bromo-3-(methoxymethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₄H₆BrN₃O

SMILES

COCC1=NC(=NN1)Br

InChI

InChI=1S/C4H6BrN3O/c1-9-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)

InChIKey

KMKCULBLUKSXDU-UHFFFAOYSA-N

Compound name

3-bromo-5-(methoxymethyl)-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.96942 Da
Monoisotopic Mass: 0.7
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]+	191.97670	128.3
[M+Na]+	213.95864	141.6
[M-H]-	189.96214	130.1
[M+NH4]+	209.00324	149.0
[M+K]+	229.93258	131.5
[M+H-H2O]+	173.96668	127.5
[M+HCOO]-	235.96762	147.9
[M+CH3COO]-	249.98327	176.2
[M+Na-2H]-	211.94409	136.7
[M]+	190.96887	147.2
[M]-	190.96997	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe