CID 854738

64309-70-2

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

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

InChI

InChI=1S/C13H12O4/c1-7-8(2)13(15)17-12-6-10(16-9(3)14)4-5-11(7)12/h4-6H,1-3H3

InChIKey

CXEGEDUUGOIOEM-UHFFFAOYSA-N

Compound name

(3,4-dimethyl-2-oxochromen-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 232.07356 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]+	233.08084	145.7
[M+Na]+	255.06278	156.8
[M-H]-	231.06628	152.2
[M+NH4]+	250.10738	164.3
[M+K]+	271.03672	155.9
[M+H-H2O]+	215.07082	139.7
[M+HCOO]-	277.07176	168.2
[M+CH3COO]-	291.08741	192.5
[M+Na-2H]-	253.04823	152.1
[M]+	232.07301	151.8
[M]-	232.07411	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe