CID 4518556

303189-51-7

Structural Information

Molecular Formula

C₆H₆O₇

SMILES

C(C(=O)O)C1(C(O1)C(=O)O)C(=O)O

InChI

InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

NEDLLNIZNWRDMG-UHFFFAOYSA-N

Compound name

2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 190.01135 Da
Monoisotopic Mass: -1.6
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]+	191.01863	133.0
[M+Na]+	213.00057	142.4
[M-H]-	189.00407	135.1
[M+NH4]+	208.04517	146.2
[M+K]+	228.97451	142.0
[M+H-H2O]+	173.00861	129.4
[M+HCOO]-	235.00955	150.3
[M+CH3COO]-	249.02520	177.3
[M+Na-2H]-	210.98602	137.7
[M]+	190.01080	138.1
[M]-	190.01190	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe