CID 10467861

6,7-bis(acetyloxy)coumarin

Structural Information

Molecular Formula

C₁₃H₁₀O₆

SMILES

CC(=O)OC1=C(C=C2C(=C1)C=CC(=O)O2)OC(=O)C

InChI

InChI=1S/C13H10O6/c1-7(14)17-11-5-9-3-4-13(16)19-10(9)6-12(11)18-8(2)15/h3-6H,1-2H3

InChIKey

JPHZGTWMPATBDI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 262.04773 Da
Monoisotopic Mass: 1.4
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]+	263.05501	150.5
[M+Na]+	285.03695	160.4
[M-H]-	261.04045	156.7
[M+NH4]+	280.08155	167.2
[M+K]+	301.01089	160.7
[M+H-H2O]+	245.04499	144.0
[M+HCOO]-	307.04593	172.6
[M+CH3COO]-	321.06158	195.2
[M+Na-2H]-	283.02240	156.6
[M]+	262.04718	157.7
[M]-	262.04828	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe