CID 3846292

3-amino-4-(ethylamino)benzonitrile

Structural Information

Molecular Formula

C₉H₁₁N₃

SMILES

CCNC1=C(C=C(C=C1)C#N)N

InChI

InChI=1S/C9H11N3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5,12H,2,11H2,1H3

InChIKey

WHLUSMYQBHWGSV-UHFFFAOYSA-N

Compound name

3-amino-4-(ethylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 161.09529 Da
Monoisotopic Mass: 1.3
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]+	162.10257	138.4
[M+Na]+	184.08451	149.3
[M+NH4]+	179.12911	143.3
[M+K]+	200.05845	139.9
[M-H]-	160.08801	134.3
[M+Na-2H]-	182.06996	142.4
[M]+	161.09474	137.8
[M]-	161.09584	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe