CID 135408977

3-isoquinolinecarboxamide, 6,7-dihydroxy-n-(phenylmethyl)-

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC3=CC(=C(C=C3C=N2)O)O
InChI
InChI=1S/C17H14N2O3/c20-15-7-12-6-14(18-10-13(12)8-16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)
InChIKey
CYMDDJODSVMYBQ-UHFFFAOYSA-N
Compound name
N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

294.10043 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 165.9
[M+Na]+ 317.08965 173.4
[M-H]- 293.09315 169.9
[M+NH4]+ 312.13425 179.1
[M+K]+ 333.06359 168.0
[M+H-H2O]+ 277.09769 157.4
[M+HCOO]- 339.09863 185.5
[M+CH3COO]- 353.11428 200.8
[M+Na-2H]- 315.07510 172.1
[M]+ 294.09988 165.0
[M]- 294.10098 165.0
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