CID 53400913

1,3-dichloro-6,7-dimethoxyisoquinoline

Structural Information

Molecular Formula

C₁₁H₉Cl₂NO₂

SMILES

COC1=C(C=C2C(=C1)C=C(N=C2Cl)Cl)OC

InChI

InChI=1S/C11H9Cl2NO2/c1-15-8-3-6-4-10(12)14-11(13)7(6)5-9(8)16-2/h3-5H,1-2H3

InChIKey

PDJTYACMQQZNHN-UHFFFAOYSA-N

Compound name

1,3-dichloro-6,7-dimethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 257.00104 Da
Monoisotopic Mass: 4.0
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]+	258.00832	149.0
[M+Na]+	279.99026	166.2
[M+NH4]+	275.03486	158.6
[M+K]+	295.96420	157.6
[M-H]-	255.99376	151.8
[M+Na-2H]-	277.97571	156.7
[M]+	257.00049	153.1
[M]-	257.00159	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe