CID 457728

2-chloroonychine

Structural Information

Molecular Formula

C₁₃H₈ClNO

SMILES

CC1=C2C(=NC=C1Cl)C3=CC=CC=C3C2=O

InChI

InChI=1S/C13H8ClNO/c1-7-10(14)6-15-12-8-4-2-3-5-9(8)13(16)11(7)12/h2-6H,1H3

InChIKey

ROHPEXSZVUVXEY-UHFFFAOYSA-N

Compound name

3-chloro-4-methylindeno[1,2-b]pyridin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.02943 Da
Monoisotopic Mass: 3.0
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]+	230.03671	147.3
[M+Na]+	252.01865	160.6
[M-H]-	228.02215	152.4
[M+NH4]+	247.06325	169.6
[M+K]+	267.99259	154.3
[M+H-H2O]+	212.02669	141.7
[M+HCOO]-	274.02763	165.4
[M+CH3COO]-	288.04328	161.7
[M+Na-2H]-	250.00410	153.4
[M]+	229.02888	151.8
[M]-	229.02998	151.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.