CID 22563210

4-(but-3-yn-1-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₉N

SMILES

C#CCCC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H9N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h1,5-8H,3-4H2

InChIKey

TUNWTJFNUPPIAN-UHFFFAOYSA-N

Compound name

4-but-3-ynylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 155.0735 Da
Monoisotopic Mass: 2.5
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]+	156.080776	147.0
[M+Na]+	178.062718	157.5
[M-H]-	154.066224	149.9
[M+NH4]+	173.107323	160.9
[M+K]+	194.036658	152.6
[M+H-H2O]+	138.070760	132.8
[M+HCOO]-	200.071701	158.6
[M+CH3COO]-	214.087351	209.3
[M+Na-2H]-	176.048166	149.9
[M]+	155.07295142	139.0
[M]-	155.07404858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe