CID 575753

3-phenyl-1-propyne

Structural Information

Molecular Formula

C₉H₈

SMILES

C#CCC1=CC=CC=C1

InChI

InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2

InChIKey

NGKSKVYWPINGLI-UHFFFAOYSA-N

Compound name

prop-2-ynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 2492
Patents: 116.0626 Da
Monoisotopic Mass: 2.9
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]+	117.06988	124.4
[M+Na]+	139.05182	138.1
[M+NH4]+	134.09642	130.7
[M+K]+	155.02576	127.5
[M-H]-	115.05532	119.5
[M+Na-2H]-	137.03727	130.1
[M]+	116.06205	124.3
[M]-	116.06315	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe