CID 100006

40119-27-5

Structural Information

Molecular Formula

C₁₈H₂₀N₂O

SMILES

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

InChI

InChI=1S/C18H20N2O/c1-11(2)16-14-5-3-4-6-15(14)17(20-18(16)21)12-7-9-13(19)10-8-12/h3-11,16-17H,19H2,1-2H3,(H,20,21)

InChIKey

VAVWHOYMACWEOI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 280.15756 Da
Monoisotopic Mass: 3.1
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]+	281.16484	167.4
[M+Na]+	303.14678	174.0
[M-H]-	279.15028	171.6
[M+NH4]+	298.19138	181.9
[M+K]+	319.12072	168.0
[M+H-H2O]+	263.15482	159.1
[M+HCOO]-	325.15576	184.2
[M+CH3COO]-	339.17141	177.4
[M+Na-2H]-	301.13223	169.4
[M]+	280.15701	162.4
[M]-	280.15811	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe