CID 548

Trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde

Structural Information

Molecular Formula

C₈H₈O₆

SMILES

C(C(=CO)C=CC(=O)C(=O)O)C(=O)O

InChI

InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)

InChIKey

JCYNPXMAUUAOMA-UHFFFAOYSA-N

Compound name

5-(hydroxymethylidene)-2-oxohept-3-enedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 38
Patents: 200.03209 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]+	201.039366	140.0
[M+Na]+	223.021308	145.5
[M-H]-	199.024814	135.9
[M+NH4]+	218.065913	156.4
[M+K]+	238.995248	143.9
[M+H-H2O]+	183.029350	135.4
[M+HCOO]-	245.030291	157.0
[M+CH3COO]-	259.045941	175.7
[M+Na-2H]-	221.006756	139.6
[M]+	200.03154142	138.7
[M]-	200.03263858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe