CID 14163672

5-(2-chlorobenzyl)-2-furoic acid

Structural Information

Molecular Formula

C₁₂H₉ClO₃

SMILES

C1=CC=C(C(=C1)CC2=CC=C(O2)C(=O)O)Cl

InChI

InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)

InChIKey

YRUPEIZURHOLHV-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 236.02402 Da
Monoisotopic Mass: 3.4
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]+	237.031296	148.5
[M+Na]+	259.013238	158.1
[M-H]-	235.016744	155.2
[M+NH4]+	254.057843	167.0
[M+K]+	274.987178	154.5
[M+H-H2O]+	219.021280	143.3
[M+HCOO]-	281.022221	167.1
[M+CH3COO]-	295.037871	185.5
[M+Na-2H]-	256.998686	152.4
[M]+	236.02347142	152.3
[M]-	236.02456858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe