CID 59636413

3,8-dichloroisoquinoline

Structural Information

Molecular Formula
C9H5Cl2N
SMILES
C1=CC2=CC(=NC=C2C(=C1)Cl)Cl
InChI
InChI=1S/C9H5Cl2N/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H
InChIKey
MZTDDGSXLMDFKB-UHFFFAOYSA-N
Compound name
3,8-dichloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

196.9799 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.98718 133.8
[M+Na]+ 219.96912 145.7
[M-H]- 195.97262 136.6
[M+NH4]+ 215.01372 154.5
[M+K]+ 235.94306 139.8
[M+H-H2O]+ 179.97716 128.8
[M+HCOO]- 241.97810 147.1
[M+CH3COO]- 255.99375 147.7
[M+Na-2H]- 217.95457 142.6
[M]+ 196.97935 136.8
[M]- 196.98045 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