CID 32284

24313-22-2

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

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

InChI

InChI=1S/C12H10O3/c13-12(14)10-7-11(15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)

InChIKey

GBFQMYZCARWIAY-UHFFFAOYSA-N

Compound name

5-benzylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 202.06299 Da
Monoisotopic Mass: 2.5
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]+	203.070266	141.6
[M+Na]+	225.052208	149.5
[M-H]-	201.055714	148.1
[M+NH4]+	220.096813	160.3
[M+K]+	241.026148	147.8
[M+H-H2O]+	185.060250	135.6
[M+HCOO]-	247.061191	164.9
[M+CH3COO]-	261.076841	180.6
[M+Na-2H]-	223.037656	146.8
[M]+	202.06244142	142.9
[M]-	202.06353858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe