CID 2718

Chloroacetoxyquinoline

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

CC(=O)OC1=C2C(=C(C=C1)Cl)C=CC=N2

InChI

InChI=1S/C11H8ClNO2/c1-7(14)15-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3

InChIKey

JSJOTZXJKCXWQC-UHFFFAOYSA-N

Compound name

(5-chloroquinolin-8-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 211
Patents: 221.02435 Da
Monoisotopic Mass: 3.0
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]+	222.03163	142.4
[M+Na]+	244.01357	153.1
[M-H]-	220.01707	146.0
[M+NH4]+	239.05817	161.7
[M+K]+	259.98751	148.9
[M+H-H2O]+	204.02161	136.4
[M+HCOO]-	266.02255	160.0
[M+CH3COO]-	280.03820	186.9
[M+Na-2H]-	241.99902	149.9
[M]+	221.02380	146.6
[M]-	221.02490	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe