CID 3088049

116870-91-8

Structural Information

Molecular Formula

C₂₁H₂₄N₄O

SMILES

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

InChI

InChI=1S/C21H24N4O/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23/h5-10,13,20H,3-4,11-12,23H2,1-2H3

InChIKey

APTNIGNWGOHXMY-UHFFFAOYSA-N

Compound name

4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 348.195 Da
Monoisotopic Mass: 2.5
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]+	349.202276	189.0
[M+Na]+	371.184218	198.1
[M-H]-	347.187724	194.1
[M+NH4]+	366.228823	201.9
[M+K]+	387.158158	190.8
[M+H-H2O]+	331.192260	173.4
[M+HCOO]-	393.193201	207.0
[M+CH3COO]-	407.208851	232.1
[M+Na-2H]-	369.169666	187.9
[M]+	348.19445142	184.8
[M]-	348.19554858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe