CID 366

7-acetoxy-4-methylcoumarin

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C

InChI

InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

InChIKey

HXVZGASCDAGAPS-UHFFFAOYSA-N

Compound name

(4-methyl-2-oxochromen-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 51
References: 857
Patents: 218.0579 Da
Monoisotopic Mass: 2.0
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]+	219.06518	142.5
[M+Na]+	241.04712	157.3
[M+NH4]+	236.09172	150.6
[M+K]+	257.02106	151.6
[M-H]-	217.05062	145.9
[M+Na-2H]-	239.03257	148.6
[M]+	218.05735	145.6
[M]-	218.05845	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe