CID 3034748

Anatoxin a

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

CC(=O)C1=CCC[C@@H]2CC[C@H]1N2

InChI

InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1

InChIKey

SGNXVBOIDPPRJJ-PSASIEDQSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 152
References: 1354
Patents: 165.11537 Da
Monoisotopic Mass: 0.8
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]+	166.12265	134.1
[M+Na]+	188.10459	138.9
[M-H]-	164.10809	135.4
[M+NH4]+	183.14919	154.7
[M+K]+	204.07853	139.3
[M+H-H2O]+	148.11263	129.3
[M+HCOO]-	210.11357	150.6
[M+CH3COO]-	224.12922	179.2
[M+Na-2H]-	186.09004	137.9
[M]+	165.11482	127.8
[M]-	165.11592	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe