CID 54150238

(2-methylbut-3-yn-1-yl)benzene

Structural Information

Molecular Formula

C₁₁H₁₂

SMILES

CC(CC1=CC=CC=C1)C#C

InChI

InChI=1S/C11H12/c1-3-10(2)9-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3

InChIKey

ZVNIEIWRJSQCOF-UHFFFAOYSA-N

Compound name

2-methylbut-3-ynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 144.0939 Da
Monoisotopic Mass: 3.1
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]+	145.10118	132.5
[M+Na]+	167.08312	145.5
[M+NH4]+	162.12772	138.5
[M+K]+	183.05706	135.2
[M-H]-	143.08662	127.4
[M+Na-2H]-	165.06857	137.4
[M]+	144.09335	132.2
[M]-	144.09445	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe