CID 24801188

1011711-52-6

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

CC(=O)C1=CNC2=NC=CC(=C12)Cl

InChI

InChI=1S/C9H7ClN2O/c1-5(13)6-4-12-9-8(6)7(10)2-3-11-9/h2-4H,1H3,(H,11,12)

InChIKey

UKCGIOZOYKFSGN-UHFFFAOYSA-N

Compound name

1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 194.02469 Da
Monoisotopic Mass: 1.6
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]+	195.031966	136.9
[M+Na]+	217.013908	148.9
[M-H]-	193.017414	138.3
[M+NH4]+	212.058513	157.1
[M+K]+	232.987848	143.6
[M+H-H2O]+	177.021950	131.0
[M+HCOO]-	239.022891	154.2
[M+CH3COO]-	253.038541	150.7
[M+Na-2H]-	214.999356	143.0
[M]+	194.02414142	139.7
[M]-	194.02523858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe