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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06836 150.8
[M+Na]+ 253.05030 163.4
[M-H]- 229.05380 153.4
[M+NH4]+ 248.09490 168.0
[M+K]+ 269.02424 156.3
[M+H-H2O]+ 213.05834 138.4
[M+HCOO]- 275.05928 164.1
[M+CH3COO]- 289.07493 162.2
[M+Na-2H]- 251.03575 155.7
[M]+ 230.06053 148.4
[M]- 230.06163 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.