CID 137001840

6-hydroxymyosmine

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

C1CC(=NC1)C2=CNC(=O)C=C2

InChI

InChI=1S/C9H10N2O/c12-9-4-3-7(6-11-9)8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,11,12)

InChIKey

QYPBKLSPFWOREG-UHFFFAOYSA-N

Compound name

5-(3,4-dihydro-2H-pyrrol-5-yl)-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 162.07932 Da
Monoisotopic Mass: -0.3
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]+	163.086596	131.9
[M+Na]+	185.068538	140.4
[M-H]-	161.072044	134.8
[M+NH4]+	180.113143	150.9
[M+K]+	201.042478	136.9
[M+H-H2O]+	145.076580	124.4
[M+HCOO]-	207.077521	153.6
[M+CH3COO]-	221.093171	145.2
[M+Na-2H]-	183.053986	137.8
[M]+	162.07877142	128.9
[M]-	162.07986858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe