CID 52190599

2044902-51-2

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

C1CC2=C(C1)NC(=O)C(=C2)CN

InChI

InChI=1S/C9H12N2O/c10-5-7-4-6-2-1-3-8(6)11-9(7)12/h4H,1-3,5,10H2,(H,11,12)

InChIKey

ACEPGLSYFIHKNB-UHFFFAOYSA-N

Compound name

3-(aminomethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 164.09496 Da
Monoisotopic Mass: -0.2
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]+	165.10224	132.7
[M+Na]+	187.08418	141.4
[M-H]-	163.08768	134.4
[M+NH4]+	182.12878	154.0
[M+K]+	203.05812	137.5
[M+H-H2O]+	147.09222	126.9
[M+HCOO]-	209.09316	154.6
[M+CH3COO]-	223.10881	176.8
[M+Na-2H]-	185.06963	138.2
[M]+	164.09441	129.2
[M]-	164.09551	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe