CID 637501

1-ethynyl-4-isopropylbenzene

Structural Information

Molecular Formula

C₁₁H₁₂

SMILES

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

InChI

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

InChIKey

CODCGGILXPHCLE-UHFFFAOYSA-N

Compound name

1-ethynyl-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 144.0939 Da
Monoisotopic Mass: 4.0
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]+	145.10118	131.0
[M+Na]+	167.08312	144.4
[M+NH4]+	162.12772	137.0
[M+K]+	183.05706	134.3
[M-H]-	143.08662	126.0
[M+Na-2H]-	165.06857	135.8
[M]+	144.09335	130.8
[M]-	144.09445	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe