CID 155858737

Ethyl 4-chloro-7-cyanoquinoline-3-carboxylate

Structural Information

Molecular Formula
C13H9ClN2O2
SMILES
CCOC(=O)C1=CN=C2C=C(C=CC2=C1Cl)C#N
InChI
InChI=1S/C13H9ClN2O2/c1-2-18-13(17)10-7-16-11-5-8(6-15)3-4-9(11)12(10)14/h3-5,7H,2H2,1H3
InChIKey
VSBOLRQYTVFIGN-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-7-cyanoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.042526 155.7
[M+Na]+ 283.024468 168.3
[M-H]- 259.027974 158.3
[M+NH4]+ 278.069073 171.6
[M+K]+ 298.998408 161.9
[M+H-H2O]+ 243.032510 143.0
[M+HCOO]- 305.033451 169.5
[M+CH3COO]- 319.049101 206.0
[M+Na-2H]- 281.009916 160.6
[M]+ 260.03470142 155.1
[M]- 260.03579858 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

No patent data available for this compound.