CID 592950

Demethylcapillin

Structural Information

Molecular Formula

C₁₁H₆O

SMILES

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

InChI

InChI=1S/C11H6O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h1,4-8H

InChIKey

ZKQQJUBGJLUJNT-UHFFFAOYSA-N

Compound name

1-phenylpenta-2,4-diyn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 154.04187 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]+	155.04915	149.3
[M+Na]+	177.03109	159.9
[M-H]-	153.03459	151.4
[M+NH4]+	172.07569	162.8
[M+K]+	193.00503	154.2
[M+H-H2O]+	137.03913	135.3
[M+HCOO]-	199.04007	159.0
[M+CH3COO]-	213.05572	204.6
[M+Na-2H]-	175.01654	151.1
[M]+	154.04132	140.3
[M]-	154.04242	140.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.