CID 13573466

99708-49-3

Structural Information

Molecular Formula

C₁₁H₆ClN₃

SMILES

C1=CC(=CC(=C1)C2=NN=C(C=C2)Cl)C#N

InChI

InChI=1S/C11H6ClN3/c12-11-5-4-10(14-15-11)9-3-1-2-8(6-9)7-13/h1-6H

InChIKey

FEBMKURRASMYRN-UHFFFAOYSA-N

Compound name

3-(6-chloropyridazin-3-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 215.02502 Da
Monoisotopic Mass: 2.2
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]+	216.03230	144.3
[M+Na]+	238.01424	156.5
[M-H]-	214.01774	146.8
[M+NH4]+	233.05884	159.0
[M+K]+	253.98818	149.8
[M+H-H2O]+	198.02228	129.6
[M+HCOO]-	260.02322	158.8
[M+CH3COO]-	274.03887	155.6
[M+Na-2H]-	235.99969	151.2
[M]+	215.02447	140.4
[M]-	215.02557	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe