CID 20484921

3,7-dichloroisoquinoline

Structural Information

Molecular Formula
C9H5Cl2N
SMILES
C1=CC(=CC2=CN=C(C=C21)Cl)Cl
InChI
InChI=1S/C9H5Cl2N/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H
InChIKey
AIVIPOZILKFREN-UHFFFAOYSA-N
Compound name
3,7-dichloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

196.9799 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.987176 133.8
[M+Na]+ 219.969118 145.7
[M-H]- 195.972624 136.6
[M+NH4]+ 215.013723 154.5
[M+K]+ 235.943058 139.8
[M+H-H2O]+ 179.977160 128.8
[M+HCOO]- 241.978101 147.1
[M+CH3COO]- 255.993751 147.7
[M+Na-2H]- 217.954566 142.6
[M]+ 196.97935142 136.8
[M]- 196.98044858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe