CID 93917

Dimethyl formylsuccinate

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c1-11-6(9)3-5(4-8)7(10)12-2/h4-5H,3H2,1-2H3

InChIKey

RYFFRHSMYJVFER-UHFFFAOYSA-N

Compound name

dimethyl 2-formylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 174.05283 Da
Monoisotopic Mass: -0.4
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]+	175.06011	133.4
[M+Na]+	197.04205	140.5
[M-H]-	173.04555	133.9
[M+NH4]+	192.08665	153.5
[M+K]+	213.01599	142.0
[M+H-H2O]+	157.05009	128.6
[M+HCOO]-	219.05103	155.8
[M+CH3COO]-	233.06668	178.7
[M+Na-2H]-	195.02750	136.5
[M]+	174.05228	138.2
[M]-	174.05338	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe