CID 58704

101670-58-0

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1C(C2=C(C(=C(C=C2)O)O)C(=O)N1)O
InChI
InChI=1S/C9H9NO4/c11-5-2-1-4-6(12)3-10-9(14)7(4)8(5)13/h1-2,6,11-13H,3H2,(H,10,14)
InChIKey
GEGJZKUTKNPRSG-UHFFFAOYSA-N
Compound name
4,7,8-trihydroxy-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

195.05316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.6
[M+Na]+ 218.04238 147.5
[M-H]- 194.04588 137.1
[M+NH4]+ 213.08698 155.5
[M+K]+ 234.01632 143.3
[M+H-H2O]+ 178.05042 133.4
[M+HCOO]- 240.05136 153.8
[M+CH3COO]- 254.06701 174.8
[M+Na-2H]- 216.02783 143.5
[M]+ 195.05261 134.4
[M]- 195.05371 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe