CID 21702065

262376-41-0

Structural Information

Molecular Formula

C₁₁H₈O

SMILES

C#CC1=CC2=C(C=C1)C(=O)CC2

InChI

InChI=1S/C11H8O/c1-2-8-3-5-10-9(7-8)4-6-11(10)12/h1,3,5,7H,4,6H2

InChIKey

YSDHGTLYNPEPDD-UHFFFAOYSA-N

Compound name

5-ethynyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 156.05751 Da
Monoisotopic Mass: 1.9
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]+	157.06479	134.9
[M+Na]+	179.04673	147.3
[M-H]-	155.05023	138.2
[M+NH4]+	174.09133	156.5
[M+K]+	195.02067	140.7
[M+H-H2O]+	139.05477	124.1
[M+HCOO]-	201.05571	152.8
[M+CH3COO]-	215.07136	185.5
[M+Na-2H]-	177.03218	139.3
[M]+	156.05696	129.2
[M]-	156.05806	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe