CID 12364396

20416-09-5

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C1=CC=C(C=C1)CC2=CC(=CO2)CO

InChI

InChI=1S/C12H12O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2

InChIKey

AFEOKIGLYCQHAZ-UHFFFAOYSA-N

Compound name

(5-benzylfuran-3-yl)methanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 793
Patents: 188.08372 Da
Monoisotopic Mass: 2.7
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]+	189.090996	138.9
[M+Na]+	211.072938	146.9
[M-H]-	187.076444	145.2
[M+NH4]+	206.117543	158.4
[M+K]+	227.046878	144.8
[M+H-H2O]+	171.080980	133.0
[M+HCOO]-	233.081921	162.8
[M+CH3COO]-	247.097571	178.5
[M+Na-2H]-	209.058386	145.3
[M]+	188.08317142	140.1
[M]-	188.08426858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe