CID 80502908

1368533-94-1

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃

SMILES

CN1C=NN=C1CC2=CC(=CC=C2)Br

InChI

InChI=1S/C10H10BrN3/c1-14-7-12-13-10(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3

InChIKey

GWZUNIMIHFNQLB-UHFFFAOYSA-N

Compound name

3-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 251.00581 Da
Monoisotopic Mass: 2.1
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]+	252.01309	145.2
[M+Na]+	273.99503	158.5
[M-H]-	249.99853	151.2
[M+NH4]+	269.03963	164.3
[M+K]+	289.96897	147.2
[M+H-H2O]+	234.00307	143.6
[M+HCOO]-	296.00401	165.6
[M+CH3COO]-	310.01966	160.3
[M+Na-2H]-	271.98048	152.5
[M]+	251.00526	164.8
[M]-	251.00636	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe