CID 2775132

1-butyl-4-ethynylbenzene

Structural Information

Molecular Formula

C₁₂H₁₄

SMILES

CCCCC1=CC=C(C=C1)C#C

InChI

InChI=1S/C12H14/c1-3-5-6-12-9-7-11(4-2)8-10-12/h2,7-10H,3,5-6H2,1H3

InChIKey

ZVWWYEHVIRMJIE-UHFFFAOYSA-N

Compound name

1-butyl-4-ethynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 438
Patents: 158.10954 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]+	159.11682	134.9
[M+Na]+	181.09876	145.0
[M-H]-	157.10226	137.1
[M+NH4]+	176.14336	153.9
[M+K]+	197.07270	140.3
[M+H-H2O]+	141.10680	123.6
[M+HCOO]-	203.10774	152.9
[M+CH3COO]-	217.12339	188.3
[M+Na-2H]-	179.08421	140.2
[M]+	158.10899	130.3
[M]-	158.11009	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.