CID 110943

3-benzylphthalide

Structural Information

Molecular Formula

C₁₅H₁₂O₂

SMILES

C1=CC=C(C=C1)CC2C3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C15H12O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2

InChIKey

VQXCRJICWWMTJH-UHFFFAOYSA-N

Compound name

3-benzyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 224.08372 Da
Monoisotopic Mass: 3.1
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]+	225.090996	147.3
[M+Na]+	247.072938	156.2
[M-H]-	223.076444	156.0
[M+NH4]+	242.117543	167.1
[M+K]+	263.046878	153.2
[M+H-H2O]+	207.080980	141.0
[M+HCOO]-	269.081921	170.4
[M+CH3COO]-	283.097571	161.3
[M+Na-2H]-	245.058386	153.7
[M]+	224.08317142	148.5
[M]-	224.08426858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe