CID 93689

Tetrasodium ditartronate

Structural Information

Molecular Formula

C₆H₆O₉

SMILES

C(C(=O)O)(C(=O)O)OC(C(=O)O)C(=O)O

InChI

InChI=1S/C6H6O9/c7-3(8)1(4(9)10)15-2(5(11)12)6(13)14/h1-2H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)

InChIKey

KDBDEFYTFKYDHF-UHFFFAOYSA-N

Compound name

2-(dicarboxymethoxy)propanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 222.00117 Da
Monoisotopic Mass: -1.1
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]+	223.008446	137.6
[M+Na]+	244.990388	142.1
[M-H]-	220.993894	132.3
[M+NH4]+	240.034993	151.8
[M+K]+	260.964328	143.9
[M+H-H2O]+	204.998430	132.8
[M+HCOO]-	266.999371	152.2
[M+CH3COO]-	281.015021	179.0
[M+Na-2H]-	242.975836	135.8
[M]+	222.00062142	137.7
[M]-	222.00171858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe