CID 516780

Chembl3304555

Structural Information

Molecular Formula

C₁₂H₂₁N

SMILES

C1CC2CC3CCC2C(C1)(C3)CN

InChI

InChI=1S/C12H21N/c13-8-12-5-1-2-10-6-9(7-12)3-4-11(10)12/h9-11H,1-8,13H2

InChIKey

YIDFUSIJMZFOER-UHFFFAOYSA-N

Compound name

3-tricyclo[5.3.1.03,8]undecanylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 179.1674 Da
Monoisotopic Mass: 2.9
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]+	180.17468	139.6
[M+Na]+	202.15662	141.8
[M-H]-	178.16012	137.2
[M+NH4]+	197.20122	165.3
[M+K]+	218.13056	138.4
[M+H-H2O]+	162.16466	133.4
[M+HCOO]-	224.16560	149.2
[M+CH3COO]-	238.18125	149.2
[M+Na-2H]-	200.14207	149.1
[M]+	179.16685	134.5
[M]-	179.16795	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe