CID 137965924

2230802-65-8

Structural Information

Molecular Formula

C₁₂H₂₁NO₂

SMILES

CCOC(=O)[C@@]12CCCCC[C@@H]1NCC2

InChI

InChI=1S/C12H21NO2/c1-2-15-11(14)12-7-5-3-4-6-10(12)13-9-8-12/h10,13H,2-9H2,1H3/t10-,12+/m0/s1

InChIKey

YGVXKVGPQNAQGG-CMPLNLGQSA-N

Compound name

ethyl (3aR,8aS)-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.15723 Da
Monoisotopic Mass: 2.0
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]+	212.164506	148.5
[M+Na]+	234.146448	151.0
[M-H]-	210.149954	150.1
[M+NH4]+	229.191053	168.0
[M+K]+	250.120388	151.3
[M+H-H2O]+	194.154490	142.5
[M+HCOO]-	256.155431	163.1
[M+CH3COO]-	270.171081	184.0
[M+Na-2H]-	232.131896	150.8
[M]+	211.15668142	140.6
[M]-	211.15777858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.