CID 82276325

8-chloroisoquinolin-1(2h)-one

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)NC=C2
InChI
InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKey
AEKQWEOFKPOMSA-UHFFFAOYSA-N
Compound name
8-chloro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.0138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02108 131.2
[M+Na]+ 202.00302 147.7
[M+NH4]+ 197.04762 141.1
[M+K]+ 217.97696 139.5
[M-H]- 178.00652 133.9
[M+Na-2H]- 199.98847 139.7
[M]+ 179.01325 134.7
[M]- 179.01435 134.7
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

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