CID 10198

Retronecine

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

C1CN2CC=C([C@@H]2[C@@H]1O)CO

InChI

InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1

InChIKey

HJSJELVDQOXCHO-HTQZYQBOSA-N

Compound name

(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 43
References: 73
Patents: 155.09464 Da
Monoisotopic Mass: -1.3
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]+	156.10192	133.4
[M+Na]+	178.08386	141.3
[M-H]-	154.08736	134.1
[M+NH4]+	173.12846	156.6
[M+K]+	194.05780	139.0
[M+H-H2O]+	138.09190	128.7
[M+HCOO]-	200.09284	152.9
[M+CH3COO]-	214.10849	170.7
[M+Na-2H]-	176.06931	136.0
[M]+	155.09409	130.8
[M]-	155.09519	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe