CID 135408978

Chembl48436

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₃

SMILES

C1=CC=C(C=C1)CNC(=O)C2=NC=C3C(=C2)C=CC(=C3O)O

InChI

InChI=1S/C17H14N2O3/c20-15-7-6-12-8-14(18-10-13(12)16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)

InChIKey

WFCYIYIPAWTFSM-UHFFFAOYSA-N

Compound name

N-benzyl-7,8-dihydroxyisoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 294.10043 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe