CID 27282022

936497-96-0

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂

SMILES

CC(C)C1=CC2=C(C(=CN=C2C=C1)C#N)Cl

InChI

InChI=1S/C13H11ClN2/c1-8(2)9-3-4-12-11(5-9)13(14)10(6-15)7-16-12/h3-5,7-8H,1-2H3

InChIKey

LQJYCFMDNCQQLL-UHFFFAOYSA-N

Compound name

4-chloro-6-propan-2-ylquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.06108 Da
Monoisotopic Mass: 3.7
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]+	231.068356	150.8
[M+Na]+	253.050298	163.4
[M-H]-	229.053804	153.4
[M+NH4]+	248.094903	168.0
[M+K]+	269.024238	156.3
[M+H-H2O]+	213.058340	138.4
[M+HCOO]-	275.059281	164.1
[M+CH3COO]-	289.074931	162.2
[M+Na-2H]-	251.035746	155.7
[M]+	230.06053142	148.4
[M]-	230.06162858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.