CID 510799

Schembl28295322

Structural Information

Molecular Formula

C₁₂H₁₂O₆

SMILES

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

InChI

InChI=1S/C12H12O6/c1-17-9-4-3-5-10(18-2)11(9)7(13)6-8(14)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)

InChIKey

IEPQHFULSOXFTB-UHFFFAOYSA-N

Compound name

4-(2,6-dimethoxyphenyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.06339 Da
Monoisotopic Mass: 1.1
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]+	253.07067	150.4
[M+Na]+	275.05261	157.6
[M-H]-	251.05611	153.0
[M+NH4]+	270.09721	166.6
[M+K]+	291.02655	157.3
[M+H-H2O]+	235.06065	144.3
[M+HCOO]-	297.06159	171.4
[M+CH3COO]-	311.07724	192.7
[M+Na-2H]-	273.03806	151.9
[M]+	252.06284	155.1
[M]-	252.06394	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe