CID 42434

57543-55-2

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

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

InChI

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

InChIKey

IXPOUIHJJIXKFS-UHFFFAOYSA-N

Compound name

1-(7-methoxy-2H-chromen-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
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	141.5
[M+Na]+	227.06786	155.5
[M+NH4]+	222.11246	150.4
[M+K]+	243.04180	149.3
[M-H]-	203.07136	145.4
[M+Na-2H]-	225.05331	147.6
[M]+	204.07809	144.6
[M]-	204.07919	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe