CID 42433

57543-54-1

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC(=O)C1=CC2=C(C(=CC=C2)OC)OC1

InChI

InChI=1S/C12H12O3/c1-8(13)10-6-9-4-3-5-11(14-2)12(9)15-7-10/h3-6H,7H2,1-2H3

InChIKey

WIKPKPNOYJJBLE-UHFFFAOYSA-N

Compound name

1-(8-methoxy-2H-chromen-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.07864 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]+	205.08592	141.1
[M+Na]+	227.06786	149.5
[M-H]-	203.07136	146.6
[M+NH4]+	222.11246	160.2
[M+K]+	243.04180	148.9
[M+H-H2O]+	187.07590	135.1
[M+HCOO]-	249.07684	162.1
[M+CH3COO]-	263.09249	186.6
[M+Na-2H]-	225.05331	148.4
[M]+	204.07809	143.9
[M]-	204.07919	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe