CID 7431

Chelidonic acid

Structural Information

Molecular Formula

C₇H₄O₆

SMILES

C1=C(OC(=CC1=O)C(=O)O)C(=O)O

InChI

InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)

InChIKey

PBAYDYUZOSNJGU-UHFFFAOYSA-N

Compound name

4-oxopyran-2,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 22
References: 57459
Patents: 184.0008 Da
Monoisotopic Mass: -0.4
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]+	185.00808	129.1
[M+Na]+	206.99002	138.3
[M-H]-	182.99352	131.8
[M+NH4]+	202.03462	146.2
[M+K]+	222.96396	138.5
[M+H-H2O]+	166.99806	123.9
[M+HCOO]-	228.99900	150.3
[M+CH3COO]-	243.01465	174.6
[M+Na-2H]-	204.97547	134.7
[M]+	184.00025	131.3
[M]-	184.00135	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe