CID 3761179

Ethyl 4-chloro-8-cyanoquinoline-3-carboxylate

Structural Information

Molecular Formula
C13H9ClN2O2
SMILES
CCOC(=O)C1=C(C2=CC=CC(=C2N=C1)C#N)Cl
InChI
InChI=1S/C13H9ClN2O2/c1-2-18-13(17)10-7-16-12-8(6-15)4-3-5-9(12)11(10)14/h3-5,7H,2H2,1H3
InChIKey
MHOFAUCLSGVKOH-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-8-cyanoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

260.03525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04253 155.7
[M+Na]+ 283.02447 168.3
[M-H]- 259.02797 158.3
[M+NH4]+ 278.06907 171.6
[M+K]+ 298.99841 161.9
[M+H-H2O]+ 243.03251 143.0
[M+HCOO]- 305.03345 169.5
[M+CH3COO]- 319.04910 206.0
[M+Na-2H]- 281.00992 160.6
[M]+ 260.03470 155.1
[M]- 260.03580 155.1
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

patents stripe