CID 66521395

879488-53-6

Structural Information

Molecular Formula

C₁₀H₁₄BrN₃

SMILES

CN1CCN(CC1)C2=CN=C(C=C2)Br

InChI

InChI=1S/C10H14BrN3/c1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h2-3,8H,4-7H2,1H3

InChIKey

VCDWKCPGKQANIF-UHFFFAOYSA-N

Compound name

1-(6-bromopyridin-3-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 255.03711 Da
Monoisotopic Mass: 1.8
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]+	256.04439	148.7
[M+Na]+	278.02633	158.9
[M-H]-	254.02983	153.5
[M+NH4]+	273.07093	165.5
[M+K]+	294.00027	147.7
[M+H-H2O]+	238.03437	146.7
[M+HCOO]-	300.03531	164.1
[M+CH3COO]-	314.05096	161.8
[M+Na-2H]-	276.01178	155.6
[M]+	255.03656	163.5
[M]-	255.03766	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe