CID 3047142

62956-63-2

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

COC1=C(C=C2C(=O)CC(C2=C1)C(=O)O)OC

InChI

InChI=1S/C12H12O5/c1-16-10-4-6-7(5-11(10)17-2)9(13)3-8(6)12(14)15/h4-5,8H,3H2,1-2H3,(H,14,15)

InChIKey

HKEZILUHOKDPOY-UHFFFAOYSA-N

Compound name

5,6-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 236.06847 Da
Monoisotopic Mass: 0.8
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]+	237.075746	147.1
[M+Na]+	259.057688	156.5
[M-H]-	235.061194	151.1
[M+NH4]+	254.102293	167.5
[M+K]+	275.031628	154.8
[M+H-H2O]+	219.065730	142.3
[M+HCOO]-	281.066671	168.6
[M+CH3COO]-	295.082321	189.9
[M+Na-2H]-	257.043136	149.5
[M]+	236.06792142	151.1
[M]-	236.06901858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe