CID 18523305

318685-51-7

Structural Information

Molecular Formula

C₁₂H₈ClF₂NO₂

SMILES

CCOC(=O)C1=CN=C2C(=C1Cl)C=CC(=C2F)F

InChI

InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)7-5-16-11-6(9(7)13)3-4-8(14)10(11)15/h3-5H,2H2,1H3

InChIKey

VMKVYBOEHDTOKK-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-7,8-difluoroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 271.02115 Da
Monoisotopic Mass: 3.2
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]+	272.02843	151.7
[M+Na]+	294.01037	163.9
[M-H]-	270.01387	153.0
[M+NH4]+	289.05497	169.4
[M+K]+	309.98431	158.6
[M+H-H2O]+	254.01841	143.9
[M+HCOO]-	316.01935	166.8
[M+CH3COO]-	330.03500	197.6
[M+Na-2H]-	291.99582	156.0
[M]+	271.02060	155.0
[M]-	271.02170	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe