CID 218063

40119-29-7

Structural Information

Molecular Formula

C₁₇H₁₈N₂O

SMILES

CC1(C2=CC=CC=C2C(NC1=O)C3=CC=C(C=C3)N)C

InChI

InChI=1S/C17H18N2O/c1-17(2)14-6-4-3-5-13(14)15(19-16(17)20)11-7-9-12(18)10-8-11/h3-10,15H,18H2,1-2H3,(H,19,20)

InChIKey

HFEQWUAVFWWXOQ-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 266.1419 Da
Monoisotopic Mass: 2.7
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]+	267.14918	163.1
[M+Na]+	289.13112	171.7
[M-H]-	265.13462	167.9
[M+NH4]+	284.17572	180.4
[M+K]+	305.10506	165.5
[M+H-H2O]+	249.13916	155.2
[M+HCOO]-	311.14010	181.4
[M+CH3COO]-	325.15575	174.2
[M+Na-2H]-	287.11657	167.9
[M]+	266.14135	158.8
[M]-	266.14245	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe