CID 14241041

N'-formylanatabine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

C1C=CCN([C@@H]1C2=CN=CC=C2)C=O

InChI

InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2/t11-/m0/s1

InChIKey

IIXFXMGADSMCLR-NSHDSACASA-N

Compound name

(2S)-2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.09496 Da
Monoisotopic Mass: 0.9
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]+	189.10224	140.4
[M+Na]+	211.08418	147.5
[M-H]-	187.08768	143.9
[M+NH4]+	206.12878	157.0
[M+K]+	227.05812	144.3
[M+H-H2O]+	171.09222	131.8
[M+HCOO]-	233.09316	160.7
[M+CH3COO]-	247.10881	181.3
[M+Na-2H]-	209.06963	147.5
[M]+	188.09441	137.6
[M]-	188.09551	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe