CID 19777619

5-aminoisophthalonitrile

Structural Information

Molecular Formula

C₈H₅N₃

SMILES

C1=C(C=C(C=C1C#N)N)C#N

InChI

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

InChIKey

UBFORUHJOUPFHX-UHFFFAOYSA-N

Compound name

5-aminobenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 104
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