CID 10395

502-12-5

Structural Information

Molecular Formula

C₁₁H₈O₂

SMILES

C#CC#CC=C=CC1CCC(=O)O1

InChI

InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2

InChIKey

FRTIRZDYHKNXHV-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 172.05243 Da
Monoisotopic Mass: 1.0
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]+	173.05971	162.5
[M+Na]+	195.04165	170.3
[M+NH4]+	190.08625	162.6
[M+K]+	211.01559	161.0
[M-H]-	171.04515	151.2
[M+Na-2H]-	193.02710	159.4
[M]+	172.05188	159.0
[M]-	172.05298	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe