CID 93498894

Trans-dihydroanatoxin-a

Structural Information

Molecular Formula

C₁₀H₁₇NO

SMILES

CC(=O)[C@@H]1CCC[C@@H]2CC[C@H]1N2

InChI

InChI=1S/C10H17NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h8-11H,2-6H2,1H3/t8-,9+,10-/m1/s1

InChIKey

MBXOLPUMNTXLOV-KXUCPTDWSA-N

Compound name

1-[(1R,2R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 167.13101 Da
Monoisotopic Mass: 1.0
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]+	168.13829	135.7
[M+Na]+	190.12023	139.5
[M-H]-	166.12373	136.6
[M+NH4]+	185.16483	156.1
[M+K]+	206.09417	139.9
[M+H-H2O]+	150.12827	130.7
[M+HCOO]-	212.12921	150.7
[M+CH3COO]-	226.14486	179.6
[M+Na-2H]-	188.10568	138.5
[M]+	167.13046	127.9
[M]-	167.13156	127.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.