CID 4962710

956986-52-0

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃

SMILES

C1=CC(=CC=C1CN2C(=CC=N2)N)Br

InChI

InChI=1S/C10H10BrN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2

InChIKey

VBGXXWGGAZDXFZ-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methyl]pyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.00581 Da
Monoisotopic Mass: 2.2
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]+	252.013086	146.5
[M+Na]+	273.995028	158.8
[M-H]-	249.998534	153.2
[M+NH4]+	269.039633	166.1
[M+K]+	289.968968	146.7
[M+H-H2O]+	234.003070	144.7
[M+HCOO]-	296.004011	168.4
[M+CH3COO]-	310.019661	161.3
[M+Na-2H]-	271.980476	153.1
[M]+	251.00526142	163.8
[M]-	251.00635858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.