CID 84811847

5-bromo-1-(piperidin-4-yl)-1h-1,3-benzodiazole dihydrochloride

Structural Information

Molecular Formula

C₁₂H₁₄BrN₃

SMILES

C1CNCCC1N2C=NC3=C2C=CC(=C3)Br

InChI

InChI=1S/C12H14BrN3/c13-9-1-2-12-11(7-9)15-8-16(12)10-3-5-14-6-4-10/h1-2,7-8,10,14H,3-6H2

InChIKey

IQTLZSRYRXWQRH-UHFFFAOYSA-N

Compound name

5-bromo-1-piperidin-4-ylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.0371 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]+	280.044376	156.0
[M+Na]+	302.026318	167.2
[M-H]-	278.029824	160.9
[M+NH4]+	297.070923	174.0
[M+K]+	318.000258	154.6
[M+H-H2O]+	262.034360	154.4
[M+HCOO]-	324.035301	171.4
[M+CH3COO]-	338.050951	168.9
[M+Na-2H]-	300.011766	162.2
[M]+	279.03655142	170.6
[M]-	279.03764858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.