CID 68139

Comenic acid

Structural Information

Molecular Formula

C₆H₄O₅

SMILES

C1=C(OC=C(C1=O)O)C(=O)O

InChI

InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)

InChIKey

UUUICOMMFFTCHS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 235
Patents: 156.00587 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]+	157.01315	123.2
[M+Na]+	178.99509	133.0
[M-H]-	154.99859	126.0
[M+NH4]+	174.03969	141.7
[M+K]+	194.96903	133.0
[M+H-H2O]+	139.00313	118.3
[M+HCOO]-	201.00407	145.4
[M+CH3COO]-	215.01972	169.1
[M+Na-2H]-	176.98054	130.5
[M]+	156.00532	125.0
[M]-	156.00642	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe