CID 466898

2-chloroethyl 2-cyano-2h-quinoline-1-carboxylate

Structural Information

Molecular Formula
C13H11ClN2O2
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)OCCCl)C#N
InChI
InChI=1S/C13H11ClN2O2/c14-7-8-18-13(17)16-11(9-15)6-5-10-3-1-2-4-12(10)16/h1-6,11H,7-8H2
InChIKey
JRXAMXFJXYQTAT-UHFFFAOYSA-N
Compound name
2-chloroethyl 2-cyano-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0509 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05818 156.3
[M+Na]+ 285.04012 167.4
[M-H]- 261.04362 158.4
[M+NH4]+ 280.08472 171.9
[M+K]+ 301.01406 160.9
[M+H-H2O]+ 245.04816 143.4
[M+HCOO]- 307.04910 168.9
[M+CH3COO]- 321.06475 204.6
[M+Na-2H]- 283.02557 161.1
[M]+ 262.05035 154.1
[M]- 262.05145 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.