CID 177381

Anserinone a

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1=C(C(=O)C(=CC1=O)OC)CC(=O)C

InChI

InChI=1S/C11H12O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5H,4H2,1-3H3

InChIKey

MIKCTUJVVLWHFM-UHFFFAOYSA-N

Compound name

5-methoxy-2-methyl-3-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 208.07356 Da
Monoisotopic Mass: 0.2
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]+	209.080836	139.0
[M+Na]+	231.062778	148.7
[M-H]-	207.066284	143.6
[M+NH4]+	226.107383	158.7
[M+K]+	247.036718	147.6
[M+H-H2O]+	191.070820	133.9
[M+HCOO]-	253.071761	162.0
[M+CH3COO]-	267.087411	188.9
[M+Na-2H]-	229.048226	141.7
[M]+	208.07301142	143.0
[M]-	208.07410858	143.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.