CID 155821892

2490401-53-9

Structural Information

Molecular Formula

C₄H₄BrF₂N₃

SMILES

CN1C(=NC(=N1)C(F)F)Br

InChI

InChI=1S/C4H4BrF2N3/c1-10-4(5)8-3(9-10)2(6)7/h2H,1H3

InChIKey

NRJMGJPWVDXPLQ-UHFFFAOYSA-N

Compound name

5-bromo-3-(difluoromethyl)-1-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.95567 Da
Monoisotopic Mass: 1.7
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]+	211.96295	131.5
[M+Na]+	233.94489	146.0
[M-H]-	209.94839	132.5
[M+NH4]+	228.98949	152.3
[M+K]+	249.91883	135.8
[M+H-H2O]+	193.95293	129.2
[M+HCOO]-	255.95387	149.4
[M+CH3COO]-	269.96952	183.7
[M+Na-2H]-	231.93034	137.3
[M]+	210.95512	148.5
[M]-	210.95622	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe