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

3
Patents

195.05316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.6
[M+Na]+ 218.042378 147.5
[M-H]- 194.045884 137.1
[M+NH4]+ 213.086983 155.5
[M+K]+ 234.016318 143.3
[M+H-H2O]+ 178.050420 133.4
[M+HCOO]- 240.051361 153.8
[M+CH3COO]- 254.067011 174.8
[M+Na-2H]- 216.027826 143.5
[M]+ 195.05261142 134.4
[M]- 195.05370858 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