CID 566851

(+)-spartein surrogate

Structural Information

Molecular Formula

C₁₂H₂₂N₂

SMILES

CN1CC2CC(C1)C3CCCCN3C2

InChI

InChI=1S/C12H22N2/c1-13-7-10-6-11(9-13)12-4-2-3-5-14(12)8-10/h10-12H,2-9H2,1H3

InChIKey

JHVZGAIDVLLSEV-UHFFFAOYSA-N

Compound name

11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 194.1783 Da
Monoisotopic Mass: 1.6
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]+	195.18558	146.7
[M+Na]+	217.16752	150.5
[M-H]-	193.17102	145.7
[M+NH4]+	212.21212	165.8
[M+K]+	233.14146	147.2
[M+H-H2O]+	177.17556	138.5
[M+HCOO]-	239.17650	156.7
[M+CH3COO]-	253.19215	156.2
[M+Na-2H]-	215.15297	151.6
[M]+	194.17775	138.5
[M]-	194.17885	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe