CID 10821

Ethynylbenzene

Structural Information

Molecular Formula

C₈H₆

SMILES

C#CC1=CC=CC=C1

InChI

InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

InChIKey

UEXCJVNBTNXOEH-UHFFFAOYSA-N

Compound name

ethynylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 570
References: 37854
Patents: 102.04695 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]+	103.05423	119.5
[M+Na]+	125.03617	130.3
[M-H]-	101.03967	122.0
[M+NH4]+	120.08077	140.2
[M+K]+	141.01011	126.4
[M+H-H2O]+	85.044210	108.7
[M+HCOO]-	147.04515	138.7
[M+CH3COO]-	161.06080	176.5
[M+Na-2H]-	123.02162	127.3
[M]+	102.04640	113.3
[M]-	102.04750	113.3

Literature stripe

literature stripe

Patent stripe

patents stripe