CID 17039579

733719-74-9

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂

SMILES

CCOC(=O)C1=C(N=C2C=C(C=CC2=C1)Cl)C

InChI

InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-6-9-4-5-10(14)7-12(9)15-8(11)2/h4-7H,3H2,1-2H3

InChIKey

IQMPORCGKAHSDX-UHFFFAOYSA-N

Compound name

ethyl 7-chloro-2-methylquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 249.05565 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.06293	151.6
[M+Na]+	272.04487	162.3
[M-H]-	248.04837	155.2
[M+NH4]+	267.08947	170.1
[M+K]+	288.01881	157.8
[M+H-H2O]+	232.05291	145.4
[M+HCOO]-	294.05385	168.5
[M+CH3COO]-	308.06950	194.0
[M+Na-2H]-	270.03032	157.2
[M]+	249.05510	156.9
[M]-	249.05620	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe