CID 129847219

Ethyl ecgonidine

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CCC12CCC(N1C)CC=C2C(=O)O

InChI

InChI=1S/C11H17NO2/c1-3-11-7-6-8(12(11)2)4-5-9(11)10(13)14/h5,8H,3-4,6-7H2,1-2H3,(H,13,14)

InChIKey

AJQVEZVFGPGELV-UHFFFAOYSA-N

Compound name

1-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 195.12593 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]+	196.133206	144.6
[M+Na]+	218.115148	152.2
[M-H]-	194.118654	144.8
[M+NH4]+	213.159753	167.7
[M+K]+	234.089088	149.7
[M+H-H2O]+	178.123190	139.9
[M+HCOO]-	240.124131	161.3
[M+CH3COO]-	254.139781	182.9
[M+Na-2H]-	216.100596	148.5
[M]+	195.12538142	143.7
[M]-	195.12647858	143.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.