CID 20483532

2-(5,6-dichloropyridin-3-yl)acetonitrile

Structural Information

Molecular Formula

C₇H₄Cl₂N₂

SMILES

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

InChI

InChI=1S/C7H4Cl2N2/c8-6-3-5(1-2-10)4-11-7(6)9/h3-4H,1H2

InChIKey

WQZMGKXBEWNAFP-UHFFFAOYSA-N

Compound name

2-(5,6-dichloro-3-pyridinyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 185.97516 Da
Monoisotopic Mass: 2.1
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]+	186.982436	132.4
[M+Na]+	208.964378	145.4
[M-H]-	184.967884	134.0
[M+NH4]+	204.008983	150.5
[M+K]+	224.938318	139.7
[M+H-H2O]+	168.972420	121.4
[M+HCOO]-	230.973361	143.9
[M+CH3COO]-	244.989011	192.4
[M+Na-2H]-	206.949826	138.7
[M]+	185.97461142	130.2
[M]-	185.97570858	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe