CID 3036156

Altinicline

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

CN1CCC[C@H]1C2=CN=CC(=C2)C#C

InChI

InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1

InChIKey

NUPUDYKEEJNZRG-LBPRGKRZSA-N

Compound name

3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 411
Patents: 186.11569 Da
Monoisotopic Mass: 1.4
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]+	187.12297	140.3
[M+Na]+	209.10491	150.2
[M-H]-	185.10841	141.6
[M+NH4]+	204.14951	156.8
[M+K]+	225.07885	144.6
[M+H-H2O]+	169.11295	125.9
[M+HCOO]-	231.11389	154.9
[M+CH3COO]-	245.12954	151.1
[M+Na-2H]-	207.09036	142.5
[M]+	186.11514	132.3
[M]-	186.11624	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe