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: 8
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]+	205.085916	141.1
[M+Na]+	227.067858	149.5
[M-H]-	203.071364	146.6
[M+NH4]+	222.112463	160.2
[M+K]+	243.041798	148.9
[M+H-H2O]+	187.075900	135.1
[M+HCOO]-	249.076841	162.1
[M+CH3COO]-	263.092491	186.6
[M+Na-2H]-	225.053306	148.4
[M]+	204.07809142	143.9
[M]-	204.07918858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe