CID 224933

5-chloroisoquinoline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

163.01888 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02616 127.9
[M+Na]+ 186.00810 138.6
[M-H]- 162.01160 131.2
[M+NH4]+ 181.05270 149.4
[M+K]+ 201.98204 133.9
[M+H-H2O]+ 146.01614 122.2
[M+HCOO]- 208.01708 146.5
[M+CH3COO]- 222.03273 142.3
[M+Na-2H]- 183.99355 138.4
[M]+ 163.01833 129.5
[M]- 163.01943 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