CID 15434750

214603-94-8

Structural Information

Molecular Formula

C₉H₆Cl₂N₂O

SMILES

C1=CC(=NC2=C1C(=CN2)C(=O)CCl)Cl

InChI

InChI=1S/C9H6Cl2N2O/c10-3-7(14)6-4-12-9-5(6)1-2-8(11)13-9/h1-2,4H,3H2,(H,12,13)

InChIKey

RSEKGQADBAYFDQ-UHFFFAOYSA-N

Compound name

2-chloro-1-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 227.98572 Da
Monoisotopic Mass: 2.6
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]+	228.99300	142.8
[M+Na]+	250.97494	155.0
[M-H]-	226.97844	143.3
[M+NH4]+	246.01954	161.9
[M+K]+	266.94888	148.4
[M+H-H2O]+	210.98298	137.1
[M+HCOO]-	272.98392	154.8
[M+CH3COO]-	286.99957	155.7
[M+Na-2H]-	248.96039	148.0
[M]+	227.98517	146.5
[M]-	227.98627	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe