CID 136574235

Methyl 5,7-dichloroquinoline-6-carboxylate

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂

SMILES

COC(=O)C1=C(C=C2C(=C1Cl)C=CC=N2)Cl

InChI

InChI=1S/C11H7Cl2NO2/c1-16-11(15)9-7(12)5-8-6(10(9)13)3-2-4-14-8/h2-5H,1H3

InChIKey

TVYITUDUXCTYEZ-UHFFFAOYSA-N

Compound name

methyl 5,7-dichloroquinoline-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.98538 Da
Monoisotopic Mass: 3.3
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]+	255.992656	147.3
[M+Na]+	277.974598	159.1
[M-H]-	253.978104	150.5
[M+NH4]+	273.019203	165.9
[M+K]+	293.948538	153.9
[M+H-H2O]+	237.982640	142.2
[M+HCOO]-	299.983581	159.7
[M+CH3COO]-	313.999231	192.6
[M+Na-2H]-	275.960046	153.3
[M]+	254.98483142	153.0
[M]-	254.98592858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.