CID 6409738

339008-33-2

Structural Information

Molecular Formula

C₁₃H₁₀ClN₃

SMILES

CC1=CC(=CC=C1)C(C#N)C2=NN=C(C=C2)Cl

InChI

InChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3

InChIKey

CTRXOKALOFTXKD-UHFFFAOYSA-N

Compound name

2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 243.05632 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]+	244.063596	152.9
[M+Na]+	266.045538	164.0
[M-H]-	242.049044	155.2
[M+NH4]+	261.090143	166.4
[M+K]+	282.019478	157.2
[M+H-H2O]+	226.053580	137.9
[M+HCOO]-	288.054521	165.9
[M+CH3COO]-	302.070171	163.2
[M+Na-2H]-	264.030986	157.7
[M]+	243.05577142	149.0
[M]-	243.05686858	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.