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

3
Annotation Hits: 11
References: 1113
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	120.1
[M+Na]+	163.00018	129.6
[M-H]-	139.00368	124.0
[M+NH4]+	158.04478	139.8
[M+K]+	178.97412	129.9
[M+H-H2O]+	123.00822	115.1
[M+HCOO]-	185.00916	143.7
[M+CH3COO]-	199.02481	168.1
[M+Na-2H]-	160.98563	128.7
[M]+	140.01041	121.9
[M]-	140.01151	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe