CID 640968

3-chloroisoquinoline

Structural Information

Molecular Formula
C9H6ClN
SMILES
C1=CC=C2C=NC(=CC2=C1)Cl
InChI
InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKey
CPCMFADZMOYDSZ-UHFFFAOYSA-N
Compound name
3-chloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

486
Patents

163.01888 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02616 128.2
[M+Na]+ 186.00810 145.3
[M+NH4]+ 181.05270 139.3
[M+K]+ 201.98204 136.2
[M-H]- 162.01160 132.2
[M+Na-2H]- 183.99355 138.2
[M]+ 163.01833 132.3
[M]- 163.01943 132.3
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