CID 130495641

1-ethyl-4-ethynyl-2-methylbenzene

Structural Information

Molecular Formula

C₁₁H₁₂

SMILES

CCC1=C(C=C(C=C1)C#C)C

InChI

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

InChIKey

JFJKLSLOCFYYBT-UHFFFAOYSA-N

Compound name

1-ethyl-4-ethynyl-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 144.0939 Da
Monoisotopic Mass: 3.3
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	129.6
[M+Na]+	167.08312	143.7
[M+NH4]+	162.12772	135.8
[M+K]+	183.05706	133.1
[M-H]-	143.08662	124.9
[M+Na-2H]-	165.06857	134.6
[M]+	144.09335	129.6
[M]-	144.09445	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.