CID 3006921

Ethyl 6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

Structural Information

Molecular Formula
C14H14ClNO3
SMILES
CCN1C=C(C(=O)C2=C1C=CC(=C2)Cl)C(=O)OCC
InChI
InChI=1S/C14H14ClNO3/c1-3-16-8-11(14(18)19-4-2)13(17)10-7-9(15)5-6-12(10)16/h5-8H,3-4H2,1-2H3
InChIKey
IKKRQORRDJUAJN-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.06622 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07350 157.9
[M+Na]+ 302.05544 169.2
[M-H]- 278.05894 161.8
[M+NH4]+ 297.10004 175.3
[M+K]+ 318.02938 164.5
[M+H-H2O]+ 262.06348 151.7
[M+HCOO]- 324.06442 174.8
[M+CH3COO]- 338.08007 199.6
[M+Na-2H]- 300.04089 162.4
[M]+ 279.06567 164.8
[M]- 279.06677 164.8
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

patents stripe