CID 451408

1-cyano-7-methoxy-5,8-dihydroisoquinoline-5,8-dione

Structural Information

Molecular Formula
C11H6N2O3
SMILES
COC1=CC(=O)C2=C(C1=O)C(=NC=C2)C#N
InChI
InChI=1S/C11H6N2O3/c1-16-9-4-8(14)6-2-3-13-7(5-12)10(6)11(9)15/h2-4H,1H3
InChIKey
SVDXRWNAGSKHNW-UHFFFAOYSA-N
Compound name
7-methoxy-5,8-dioxoisoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

214.03784 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04512 142.9
[M+Na]+ 237.02706 155.6
[M-H]- 213.03056 146.1
[M+NH4]+ 232.07166 159.7
[M+K]+ 253.00100 151.3
[M+H-H2O]+ 197.03510 129.9
[M+HCOO]- 259.03604 161.3
[M+CH3COO]- 273.05169 199.7
[M+Na-2H]- 235.01251 148.9
[M]+ 214.03729 140.3
[M]- 214.03839 140.3
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

No patent data available for this compound.