CID 656953

[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

Structural Information

Molecular Formula

C₁₆H₁₁NO₃

SMILES

C1=CC(=CC=C1C2=CC3=CC(=CC(=C3O2)CC#N)O)O

InChI

InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

InChIKey

ZKJVCUXZMYKTLT-UHFFFAOYSA-N

Compound name

2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 60
Patents: 265.07388 Da
Monoisotopic Mass: 2.9
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]+	266.081156	163.8
[M+Na]+	288.063098	177.2
[M-H]-	264.066604	169.1
[M+NH4]+	283.107703	179.2
[M+K]+	304.037038	170.3
[M+H-H2O]+	248.071140	151.0
[M+HCOO]-	310.072081	182.5
[M+CH3COO]-	324.087731	175.3
[M+Na-2H]-	286.048546	168.1
[M]+	265.07333142	161.7
[M]-	265.07442858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe