CID 20389191

856180-58-0

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(O2)C(=O)O)Cl

InChI

InChI=1S/C9H5ClO3/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)

InChIKey

HYYPKAKRYNNGPH-UHFFFAOYSA-N

Compound name

3-chloro-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 195.99272 Da
Monoisotopic Mass: 2.8
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]+	197.00000	134.2
[M+Na]+	218.98194	146.3
[M-H]-	194.98544	139.3
[M+NH4]+	214.02654	155.8
[M+K]+	234.95588	143.1
[M+H-H2O]+	178.98998	130.5
[M+HCOO]-	240.99092	153.7
[M+CH3COO]-	255.00657	178.1
[M+Na-2H]-	216.96739	141.5
[M]+	195.99217	139.7
[M]-	195.99327	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe