CID 136598

2-ethynyltoluene

Structural Information

Molecular Formula

C₉H₈

SMILES

CC1=CC=CC=C1C#C

InChI

InChI=1S/C9H8/c1-3-9-7-5-4-6-8(9)2/h1,4-7H,2H3

InChIKey

MYBSUWNEMXUTAX-UHFFFAOYSA-N

Compound name

1-ethynyl-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 893
Patents: 116.0626 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]+	117.06988	122.8
[M+Na]+	139.05182	136.9
[M+NH4]+	134.09642	129.3
[M+K]+	155.02576	126.5
[M-H]-	115.05532	118.1
[M+Na-2H]-	137.03727	128.4
[M]+	116.06205	122.8
[M]-	116.06315	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe