CID 68141

Coumalic acid

Structural Information

Molecular Formula

C₆H₄O₄

SMILES

C1=CC(=O)OC=C1C(=O)O

InChI

InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)

InChIKey

ORGPJDKNYMVLFL-UHFFFAOYSA-N

Compound name

6-oxopyran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 1025
Patents: 140.01096 Da
Monoisotopic Mass: 0.0
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]+	141.01824	122.1
[M+Na]+	163.00018	134.8
[M+NH4]+	158.04478	129.4
[M+K]+	178.97412	131.0
[M-H]-	139.00368	123.7
[M+Na-2H]-	160.98563	128.0
[M]+	140.01041	124.2
[M]-	140.01151	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe