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

0
Patents

188.09496 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.