CID 47292

64097-17-2

Structural Information

Molecular Formula

C₁₅H₁₄N₂O

SMILES

C1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C15H14N2O/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9,16H2,(H,17,18)

InChIKey

XUZIJAZCGHGONC-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-2,4-dihydro-1H-isoquinolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 238.11061 Da
Monoisotopic Mass: 1.7
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]+	239.117886	153.1
[M+Na]+	261.099828	160.5
[M-H]-	237.103334	157.5
[M+NH4]+	256.144433	169.2
[M+K]+	277.073768	154.5
[M+H-H2O]+	221.107870	145.1
[M+HCOO]-	283.108811	172.1
[M+CH3COO]-	297.124461	164.3
[M+Na-2H]-	259.085276	158.8
[M]+	238.11006142	147.4
[M]-	238.11115858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe