CID 9991610

Scopoletin acetate

Structural Information

Molecular Formula

C₁₂H₁₀O₅

SMILES

CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)OC

InChI

InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3

InChIKey

HYCLWDHZALFLJV-UHFFFAOYSA-N

Compound name

(6-methoxy-2-oxochromen-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.05283 Da
Monoisotopic Mass: 1.6
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	144.4
[M+Na]+	257.04205	154.8
[M-H]-	233.04555	150.7
[M+NH4]+	252.08665	162.5
[M+K]+	273.01599	154.7
[M+H-H2O]+	217.05009	138.1
[M+HCOO]-	279.05103	167.4
[M+CH3COO]-	293.06668	190.4
[M+Na-2H]-	255.02750	152.1
[M]+	234.05228	151.2
[M]-	234.05338	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe