CID 473252

Isomeranzin

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC

InChI

InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3

InChIKey

OMOYQLRHKFGVGN-UHFFFAOYSA-N

Compound name

7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 13
Patents: 260.10486 Da
Monoisotopic Mass: 2.5
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]+	261.112136	155.8
[M+Na]+	283.094078	164.7
[M-H]-	259.097584	161.5
[M+NH4]+	278.138683	172.7
[M+K]+	299.068018	163.7
[M+H-H2O]+	243.102120	149.2
[M+HCOO]-	305.103061	176.5
[M+CH3COO]-	319.118711	198.8
[M+Na-2H]-	281.079526	160.5
[M]+	260.10431142	161.6
[M]-	260.10540858	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe