CID 12305536

Comanic acid

Structural Information

Molecular Formula

C₆H₄O₄

SMILES

C1=COC(=CC1=O)C(=O)O

InChI

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

InChIKey

UFMDRPPBUAPWBK-UHFFFAOYSA-N

Compound name

4-oxopyran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 307
Patents: 140.01096 Da
Monoisotopic Mass: -0.1
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]+	141.018236	120.1
[M+Na]+	163.000178	129.6
[M-H]-	139.003684	124.0
[M+NH4]+	158.044783	139.8
[M+K]+	178.974118	129.9
[M+H-H2O]+	123.008220	115.1
[M+HCOO]-	185.009161	143.7
[M+CH3COO]-	199.024811	168.1
[M+Na-2H]-	160.985626	128.7
[M]+	140.01041142	121.9
[M]-	140.01150858	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe