CID 75740

2579-22-8

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C#CC=O

InChI

InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H

InChIKey

IDASOVSVRKONFS-UHFFFAOYSA-N

Compound name

3-phenylprop-2-ynal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 760
Patents: 130.04187 Da
Monoisotopic Mass: 2.0
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]+	131.04915	127.5
[M+Na]+	153.03109	140.9
[M+NH4]+	148.07569	133.1
[M+K]+	169.00503	130.6
[M-H]-	129.03459	122.0
[M+Na-2H]-	151.01654	132.6
[M]+	130.04132	127.1
[M]-	130.04242	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe