CID 51341933

5-(aminoethyl)-4-bromo-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₆H₁₀BrN₃

SMILES

CN1C(=C(C=N1)Br)CCN

InChI

InChI=1S/C6H10BrN3/c1-10-6(2-3-8)5(7)4-9-10/h4H,2-3,8H2,1H3

InChIKey

YYLDZUQDENGWQN-UHFFFAOYSA-N

Compound name

2-(4-bromo-1-methylpyrazol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 203.00581 Da
Monoisotopic Mass: 0.3
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]+	204.013086	135.1
[M+Na]+	225.995028	148.0
[M-H]-	201.998534	139.0
[M+NH4]+	221.039633	157.0
[M+K]+	241.968968	137.1
[M+H-H2O]+	186.003070	134.0
[M+HCOO]-	248.004011	156.8
[M+CH3COO]-	262.019661	184.6
[M+Na-2H]-	223.980476	141.5
[M]+	203.00526142	153.2
[M]-	203.00635858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe