CID 514100

2-hydroxyisoquinoline-1,3(2h,4h)-dione

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1C2=CC=CC=C2C(=O)N(C1=O)O
InChI
InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
InChIKey
ZXAICCBFIBBVAR-UHFFFAOYSA-N
Compound name
2-hydroxy-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

60
Patents

177.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 132.3
[M+Na]+ 200.031808 141.9
[M-H]- 176.035314 134.7
[M+NH4]+ 195.076413 151.8
[M+K]+ 216.005748 139.1
[M+H-H2O]+ 160.039850 126.3
[M+HCOO]- 222.040791 152.1
[M+CH3COO]- 236.056441 177.5
[M+Na-2H]- 198.017256 139.4
[M]+ 177.04204142 130.9
[M]- 177.04313858 130.9
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

patents stripe