CID 217646

Brn 1492916

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

C1C2=CC=CC=C2CN(C1=O)NC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C16H15N3O2/c20-15-10-12-6-4-5-7-13(12)11-19(15)18-16(21)17-14-8-2-1-3-9-14/h1-9H,10-11H2,(H2,17,18,21)

InChIKey

PCJPYCYVMVMGBU-UHFFFAOYSA-N

Compound name

1-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11642 Da
Monoisotopic Mass: 1.8
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]+	282.123696	161.8
[M+Na]+	304.105638	167.3
[M-H]-	280.109144	167.5
[M+NH4]+	299.150243	176.2
[M+K]+	320.079578	162.9
[M+H-H2O]+	264.113680	152.6
[M+HCOO]-	326.114621	183.0
[M+CH3COO]-	340.130271	203.5
[M+Na-2H]-	302.091086	168.7
[M]+	281.11587142	158.1
[M]-	281.11696858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.