CID 440647

4-carboxy-2-hydroxymuconate semialdehyde hemiacetal

Structural Information

Molecular Formula

C₇H₆O₆

SMILES

C1=C(C=C(OC1O)C(=O)O)C(=O)O

InChI

InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)

InChIKey

MLOJGZHQNWCBAC-UHFFFAOYSA-N

Compound name

2-hydroxy-2H-pyran-4,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 186.01643 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]+	187.023706	132.7
[M+Na]+	209.005648	140.2
[M-H]-	185.009154	133.5
[M+NH4]+	204.050253	148.9
[M+K]+	224.979588	140.3
[M+H-H2O]+	169.013690	127.6
[M+HCOO]-	231.014631	150.7
[M+CH3COO]-	245.030281	173.4
[M+Na-2H]-	206.991096	136.8
[M]+	186.01588142	132.3
[M]-	186.01697858	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe