CID 182439

7-(carboxymethoxy)-4-methylcoumarin

Structural Information

Molecular Formula

C₁₂H₁₀O₅

SMILES

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

InChI

InChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)

InChIKey

SGCOMUOACCXIKH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 104
Patents: 234.05283 Da
Monoisotopic Mass: 1.8
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]+	235.06011	146.2
[M+Na]+	257.04205	159.9
[M+NH4]+	252.08665	153.3
[M+K]+	273.01599	155.1
[M-H]-	233.04555	148.5
[M+Na-2H]-	255.02750	151.2
[M]+	234.05228	148.7
[M]-	234.05338	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe