CID 12371746

6-chloroisoquinoline

Structural Information

Molecular Formula
C9H6ClN
SMILES
C1=CC2=C(C=CN=C2)C=C1Cl
InChI
InChI=1S/C9H6ClN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
InChIKey
NCJNOOHAQSFEJN-UHFFFAOYSA-N
Compound name
6-chloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

244
Patents

163.01888 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.026156 127.9
[M+Na]+ 186.008098 138.6
[M-H]- 162.011604 131.2
[M+NH4]+ 181.052703 149.4
[M+K]+ 201.982038 133.9
[M+H-H2O]+ 146.016140 122.2
[M+HCOO]- 208.017081 146.5
[M+CH3COO]- 222.032731 142.3
[M+Na-2H]- 183.993546 138.4
[M]+ 163.01833142 129.5
[M]- 163.01942858 129.5
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