CID 10321

Capillin

Structural Information

Molecular Formula

C₁₂H₈O

SMILES

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

InChI

InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

InChIKey

RAZOKRUZEQERLH-UHFFFAOYSA-N

Compound name

1-phenylhexa-2,4-diyn-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 209
Patents: 168.05751 Da
Monoisotopic Mass: 3.0
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]+	169.06479	162.3
[M+Na]+	191.04673	171.7
[M+NH4]+	186.09133	163.2
[M+K]+	207.02067	160.8
[M-H]-	167.05023	151.5
[M+Na-2H]-	189.03218	161.8
[M]+	168.05696	159.4
[M]-	168.05806	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe