CID 854044

176446-74-5

Structural Information

Molecular Formula

C₁₂H₉ClO₅

SMILES

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

InChI

InChI=1S/C12H9ClO5/c1-6-8-3-2-7(17-5-10(14)15)4-9(8)18-12(16)11(6)13/h2-4H,5H2,1H3,(H,14,15)

InChIKey

MXLOCRJKRZBQBM-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 268.01385 Da
Monoisotopic Mass: 2.2
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]+	269.02113	151.2
[M+Na]+	291.00307	166.1
[M+NH4]+	286.04767	158.5
[M+K]+	306.97701	160.6
[M-H]-	267.00657	153.6
[M+Na-2H]-	288.98852	156.1
[M]+	268.01330	154.3
[M]-	268.01440	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe