CID 3010942

Chembl109823

Structural Information

Molecular Formula

C₈H₆O₇

SMILES

COC(=O)C1=C(C(=O)C=C(O1)C(=O)O)O

InChI

InChI=1S/C8H6O7/c1-14-8(13)6-5(10)3(9)2-4(15-6)7(11)12/h2,10H,1H3,(H,11,12)

InChIKey

UTGAHNRTEAZJDZ-UHFFFAOYSA-N

Compound name

5-hydroxy-6-methoxycarbonyl-4-oxopyran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 214.01135 Da
Monoisotopic Mass: 0.3
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]+	215.01863	135.6
[M+Na]+	237.00057	145.2
[M-H]-	213.00407	138.5
[M+NH4]+	232.04517	151.7
[M+K]+	252.97451	145.9
[M+H-H2O]+	197.00861	130.2
[M+HCOO]-	259.00955	156.7
[M+CH3COO]-	273.02520	180.6
[M+Na-2H]-	234.98602	140.2
[M]+	214.01080	140.0
[M]-	214.01190	140.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.