CID 10395

Nemotin

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

5-hepta-1,2-dien-4,6-diynyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	173.059706	148.0
[M+Na]+	195.041648	158.8
[M-H]-	171.045154	150.4
[M+NH4]+	190.086253	161.6
[M+K]+	211.015588	153.3
[M+H-H2O]+	155.049690	134.1
[M+HCOO]-	217.050631	157.0
[M+CH3COO]-	231.066281	204.6
[M+Na-2H]-	193.027096	148.7
[M]+	172.05188142	139.0
[M]-	172.05297858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe