CID 3008869

5-chloro-2-hydroxy-4h-isoquinoline-1,3-dione

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1C2=C(C=CC=C2Cl)C(=O)N(C1=O)O
InChI
InChI=1S/C9H6ClNO3/c10-7-3-1-2-5-6(7)4-8(12)11(14)9(5)13/h1-3,14H,4H2
InChIKey
OCZKBBGUHZMSCV-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

211.00362 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 137.8
[M+Na]+ 233.99284 149.1
[M-H]- 209.99634 140.4
[M+NH4]+ 229.03744 157.1
[M+K]+ 249.96678 144.6
[M+H-H2O]+ 194.00088 132.9
[M+HCOO]- 256.00182 153.0
[M+CH3COO]- 270.01747 182.5
[M+Na-2H]- 231.97829 143.8
[M]+ 211.00307 138.9
[M]- 211.00417 138.9
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

No patent data available for this compound.