CID 43517994

3-amino-4-(cyclopropylamino)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁N₃

SMILES

C1CC1NC2=C(C=C(C=C2)C#N)N

InChI

InChI=1S/C10H11N3/c11-6-7-1-4-10(9(12)5-7)13-8-2-3-8/h1,4-5,8,13H,2-3,12H2

InChIKey

DZNLWLXUPNNEPH-UHFFFAOYSA-N

Compound name

3-amino-4-(cyclopropylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 173.09529 Da
Monoisotopic Mass: 1.5
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]+	174.10257	133.5
[M+Na]+	196.08451	148.5
[M-H]-	172.08801	141.7
[M+NH4]+	191.12911	148.7
[M+K]+	212.05845	141.4
[M+H-H2O]+	156.09255	123.6
[M+HCOO]-	218.09349	157.5
[M+CH3COO]-	232.10914	199.9
[M+Na-2H]-	194.06996	141.2
[M]+	173.09474	130.3
[M]-	173.09584	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe