CID 135417010

Chembl48650

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1=CC=C(C=C1)NC(=O)C2=NC=C3C(=C2)C=CC(=C3O)O
InChI
InChI=1S/C16H12N2O3/c19-14-7-6-10-8-13(17-9-12(10)15(14)20)16(21)18-11-4-2-1-3-5-11/h1-9,19-20H,(H,18,21)
InChIKey
LRBIUVIHDLIKSO-UHFFFAOYSA-N
Compound name
7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.08478 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09206 161.4
[M+Na]+ 303.07400 169.3
[M-H]- 279.07750 165.6
[M+NH4]+ 298.11860 175.2
[M+K]+ 319.04794 164.2
[M+H-H2O]+ 263.08204 153.1
[M+HCOO]- 325.08298 181.3
[M+CH3COO]- 339.09863 172.4
[M+Na-2H]- 301.05945 168.1
[M]+ 280.08423 160.2
[M]- 280.08533 160.2
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