CID 361058

N-demethylloine

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

C1CN2CC3C(C2C1O3)N

InChI

InChI=1S/C7H12N2O/c8-6-5-3-9-2-1-4(10-5)7(6)9/h4-7H,1-3,8H2

InChIKey

SOFXQTNEGHNRMN-UHFFFAOYSA-N

Compound name

2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 140.09496 Da
Monoisotopic Mass: -0.9
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]+	141.10224	127.7
[M+Na]+	163.08418	135.5
[M-H]-	139.08768	130.0
[M+NH4]+	158.12878	154.3
[M+K]+	179.05812	135.2
[M+H-H2O]+	123.09222	123.9
[M+HCOO]-	185.09316	147.3
[M+CH3COO]-	199.10881	141.6
[M+Na-2H]-	161.06963	131.5
[M]+	140.09441	126.6
[M]-	140.09551	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe