CID 28014

Benzylbutenolid

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

C1C(=CC(=O)O1)CC2=CC=CC=C2

InChI

InChI=1S/C11H10O2/c12-11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2

InChIKey

NDSRBOXPULNFLZ-UHFFFAOYSA-N

Compound name

3-benzyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 174.06808 Da
Monoisotopic Mass: 1.7
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]+	175.075356	134.1
[M+Na]+	197.057298	142.3
[M-H]-	173.060804	141.7
[M+NH4]+	192.101903	154.7
[M+K]+	213.031238	141.0
[M+H-H2O]+	157.065340	128.3
[M+HCOO]-	219.066281	158.7
[M+CH3COO]-	233.081931	177.5
[M+Na-2H]-	195.042746	140.6
[M]+	174.06753142	134.7
[M]-	174.06862858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe