CID 3088065

116893-01-7

Structural Information

Molecular Formula

C₂₃H₃₁N₃O

SMILES

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C(C)C)N

InChI

InChI=1S/C23H31N3O/c1-5-25(6-2)13-14-26-22(18-9-7-8-10-19(18)23(26)27)20-15-17(16(3)4)11-12-21(20)24/h7-12,15-16,22H,5-6,13-14,24H2,1-4H3

InChIKey

ICKABUAKMRRAQM-UHFFFAOYSA-N

Compound name

3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 365.2467 Da
Monoisotopic Mass: 3.9
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]+	366.253976	194.2
[M+Na]+	388.235918	199.8
[M-H]-	364.239424	201.1
[M+NH4]+	383.280523	208.4
[M+K]+	404.209858	195.0
[M+H-H2O]+	348.243960	185.1
[M+HCOO]-	410.244901	214.5
[M+CH3COO]-	424.260551	230.0
[M+Na-2H]-	386.221366	191.4
[M]+	365.24615142	195.9
[M]-	365.24724858	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe