CID 148563

52174-94-4

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂

SMILES

CC(=O)OC1=C(C=C(C2=C1N=CC=C2)Cl)Cl

InChI

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

InChIKey

YLHTUGZWCAVVON-UHFFFAOYSA-N

Compound name

(5,7-dichloroquinolin-8-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 254.98538 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]+	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

literature stripe

Patent stripe

patents stripe