CID 56773853

3-(5-chloropyridin-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC(=NC=C1Cl)C(=O)CC#N

InChI

InChI=1S/C8H5ClN2O/c9-6-1-2-7(11-5-6)8(12)3-4-10/h1-2,5H,3H2

InChIKey

OKGMUQGXZMBDMS-UHFFFAOYSA-N

Compound name

3-(5-chloro-2-pyridinyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 180.00903 Da
Monoisotopic Mass: 1.4
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]+	181.016306	134.0
[M+Na]+	202.998248	145.4
[M-H]-	179.001754	136.0
[M+NH4]+	198.042853	151.5
[M+K]+	218.972188	141.1
[M+H-H2O]+	163.006290	121.8
[M+HCOO]-	225.007231	149.3
[M+CH3COO]-	239.022881	191.5
[M+Na-2H]-	200.983696	140.0
[M]+	180.00848142	131.1
[M]-	180.00957858	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe