CID 865778

1134-00-5

Structural Information

Molecular Formula

C₁₀H₇ClO₃

SMILES

CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C10H7ClO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)

InChIKey

QEYMIQBZTUQKAC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 62
Patents: 210.00838 Da
Monoisotopic Mass: 3.2
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]+	211.01566	137.9
[M+Na]+	232.99760	152.6
[M+NH4]+	228.04220	146.7
[M+K]+	248.97154	148.5
[M-H]-	209.00110	140.7
[M+Na-2H]-	230.98305	143.5
[M]+	210.00783	141.1
[M]-	210.00893	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe