CID 11029955

Ethyl 2-formyl-3-oxopropanoate

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

CCOC(=O)C(C=O)C=O

InChI

InChI=1S/C6H8O4/c1-2-10-6(9)5(3-7)4-8/h3-5H,2H2,1H3

InChIKey

HMFLBGNCDZYITR-UHFFFAOYSA-N

Compound name

ethyl 2-formyl-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 723
Patents: 144.04225 Da
Monoisotopic Mass: -0.2
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]+	145.049526	126.0
[M+Na]+	167.031468	133.7
[M-H]-	143.034974	126.6
[M+NH4]+	162.076073	147.4
[M+K]+	183.005408	134.5
[M+H-H2O]+	127.039510	121.5
[M+HCOO]-	189.040451	149.5
[M+CH3COO]-	203.056101	173.4
[M+Na-2H]-	165.016916	130.8
[M]+	144.04170142	129.7
[M]-	144.04279858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe