CID 3041433

54087-55-7

Structural Information

Molecular Formula

C₁₆H₁₆N₂O

SMILES

CC1C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C16H16N2O/c1-10-13-4-2-3-5-14(13)15(18-16(10)19)11-6-8-12(17)9-7-11/h2-10,15H,17H2,1H3,(H,18,19)

InChIKey

FPUPDLSHPPVPLS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 252.12627 Da
Monoisotopic Mass: 2.3
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]+	253.133546	158.3
[M+Na]+	275.115488	166.2
[M-H]-	251.118994	162.8
[M+NH4]+	270.160093	174.0
[M+K]+	291.089428	160.0
[M+H-H2O]+	235.123530	150.2
[M+HCOO]-	297.124471	176.8
[M+CH3COO]-	311.140121	169.3
[M+Na-2H]-	273.100936	162.6
[M]+	252.12572142	153.3
[M]-	252.12681858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe