CID 12737930

Dimethyl 2-formylpropanedioate

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

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

InChI

InChI=1S/C6H8O5/c1-10-5(8)4(3-7)6(9)11-2/h3-4H,1-2H3

InChIKey

WTBREWGQEWFWBW-UHFFFAOYSA-N

Compound name

dimethyl 2-formylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 160.03717 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]+	161.044446	128.6
[M+Na]+	183.026388	136.1
[M-H]-	159.029894	129.3
[M+NH4]+	178.070993	149.3
[M+K]+	199.000328	137.9
[M+H-H2O]+	143.034430	124.0
[M+HCOO]-	205.035371	151.4
[M+CH3COO]-	219.051021	175.7
[M+Na-2H]-	181.011836	132.3
[M]+	160.03662142	133.1
[M]-	160.03771858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe