CID 42970

59177-67-2

Structural Information

Molecular Formula

C₁₆H₂₇BrN₂

SMILES

CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3Br

InChI

InChI=1S/C16H27BrN2/c1-18-2-4-19(5-3-18)11-16-9-12-6-13(10-16)8-14(7-12)15(16)17/h12-15H,2-11H2,1H3

InChIKey

ATPIAAMSFOCALK-UHFFFAOYSA-N

Compound name

1-[(2-bromo-1-adamantyl)methyl]-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 326.13577 Da
Monoisotopic Mass: 3.1
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]+	327.143046	173.7
[M+Na]+	349.124988	177.0
[M-H]-	325.128494	171.2
[M+NH4]+	344.169593	195.1
[M+K]+	365.098928	166.4
[M+H-H2O]+	309.133030	170.7
[M+HCOO]-	371.133971	173.4
[M+CH3COO]-	385.149621	181.1
[M+Na-2H]-	347.110436	180.6
[M]+	326.13522142	187.1
[M]-	326.13631858	187.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe