CID 91751182

3alpha-propionyloxytropane

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

CCC(=O)OC1C[C@H]2CC[C@@H](C1)N2C

InChI

InChI=1S/C11H19NO2/c1-3-11(13)14-10-6-8-4-5-9(7-10)12(8)2/h8-10H,3-7H2,1-2H3/t8-,9+,10?

InChIKey

NUFSBXOAMBFLRJ-ULKQDVFKSA-N

Compound name

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.14159 Da
Monoisotopic Mass: 1.8
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]+	198.148866	146.5
[M+Na]+	220.130808	152.5
[M-H]-	196.134314	147.4
[M+NH4]+	215.175413	168.2
[M+K]+	236.104748	151.0
[M+H-H2O]+	180.138850	140.9
[M+HCOO]-	242.139791	163.3
[M+CH3COO]-	256.155441	185.7
[M+Na-2H]-	218.116256	148.7
[M]+	197.14104142	145.6
[M]-	197.14213858	145.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.