CID 87561354

4-amino-3-ethynyl-5-methylbenzonitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

CC1=CC(=CC(=C1N)C#C)C#N

InChI

InChI=1S/C10H8N2/c1-3-9-5-8(6-11)4-7(2)10(9)12/h1,4-5H,12H2,2H3

InChIKey

LFOUFFWSQJONSW-UHFFFAOYSA-N

Compound name

4-amino-3-ethynyl-5-methylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.06874 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]+	157.07602	159.9
[M+Na]+	179.05796	169.1
[M+NH4]+	174.10256	161.0
[M+K]+	195.03190	158.6
[M-H]-	155.06146	150.3
[M+Na-2H]-	177.04341	159.5
[M]+	156.06819	157.2
[M]-	156.06929	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe