CID 114639

13327-36-1

Structural Information

Molecular Formula

C₁₁H₈O₂

SMILES

C1=CC=C(C=C1)C=C2C=CC(=O)O2

InChI

InChI=1S/C11H8O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H

InChIKey

DMWDECPSZZVGPO-UHFFFAOYSA-N

Compound name

5-benzylidenefuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 172.05243 Da
Monoisotopic Mass: 2.3
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	133.2
[M+Na]+	195.041648	141.8
[M-H]-	171.045154	140.9
[M+NH4]+	190.086253	153.9
[M+K]+	211.015588	139.9
[M+H-H2O]+	155.049690	127.5
[M+HCOO]-	217.050631	158.0
[M+CH3COO]-	231.066281	176.0
[M+Na-2H]-	193.027096	139.7
[M]+	172.05188142	133.0
[M]-	172.05297858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe