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

12
Patents

257.00104 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.008316 148.5
[M+Na]+ 279.990258 161.2
[M-H]- 255.993764 151.9
[M+NH4]+ 275.034863 167.4
[M+K]+ 295.964198 156.1
[M+H-H2O]+ 239.998300 143.4
[M+HCOO]- 301.999241 161.7
[M+CH3COO]- 316.014891 194.4
[M+Na-2H]- 277.975706 154.9
[M]+ 257.00049142 155.9
[M]- 257.00158858 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe