CID 490056

Schembl30572460

Structural Information

Molecular Formula

C₁₃H₁₁ClINO₂

SMILES

CCOC(=O)C1=C(N=C2C=CC(=CC2=C1Cl)I)C

InChI

InChI=1S/C13H11ClINO2/c1-3-18-13(17)11-7(2)16-10-5-4-8(15)6-9(10)12(11)14/h4-6H,3H2,1-2H3

InChIKey

IDORBQCRYQSRDC-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-6-iodo-2-methylquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 374.9523 Da
Monoisotopic Mass: 4.1
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]+	375.95958	158.3
[M+Na]+	397.94152	162.3
[M-H]-	373.94502	155.0
[M+NH4]+	392.98612	171.4
[M+K]+	413.91546	163.6
[M+H-H2O]+	357.94956	148.7
[M+HCOO]-	419.95050	170.3
[M+CH3COO]-	433.96615	205.5
[M+Na-2H]-	395.92697	151.5
[M]+	374.95175	161.3
[M]-	374.95285	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe