CID 55285935

Apnamine

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

C1=CC(=CC=C1C#CC#N)N

InChI

InChI=1S/C9H6N2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,11H2

InChIKey

TVDWBAQHPPVINL-UHFFFAOYSA-N

Compound name

3-(4-aminophenyl)prop-2-ynenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 142.0531 Da
Monoisotopic Mass: 1.6
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]+	143.06038	160.4
[M+Na]+	165.04232	169.4
[M+NH4]+	160.08692	161.6
[M+K]+	181.01626	158.6
[M-H]-	141.04582	150.8
[M+Na-2H]-	163.02777	160.2
[M]+	142.05255	157.7
[M]-	142.05365	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe