CID 92529

4-aminophthalonitrile

Structural Information

Molecular Formula

C₈H₅N₃

SMILES

C1=CC(=C(C=C1N)C#N)C#N

InChI

InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2

InChIKey

RRCAJFYQXKPXOJ-UHFFFAOYSA-N

Compound name

4-aminobenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 752
Patents: 143.04834 Da
Monoisotopic Mass: 0.7
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]+	144.05562	160.7
[M+Na]+	166.03756	169.4
[M+NH4]+	161.08216	161.8
[M+K]+	182.01150	158.9
[M-H]-	142.04106	151.5
[M+Na-2H]-	164.02301	160.6
[M]+	143.04779	158.0
[M]-	143.04889	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe