CID 71447081

33950-49-1

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

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

InChI

InChI=1S/C9H14O5/c1-6(10)4-7(9(12)14-3)5-8(11)13-2/h7H,4-5H2,1-3H3

InChIKey

ZAANTJBNDXMFCN-UHFFFAOYSA-N

Compound name

dimethyl 2-(2-oxopropyl)butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 202.08412 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]+	203.091396	142.6
[M+Na]+	225.073338	148.7
[M-H]-	201.076844	142.8
[M+NH4]+	220.117943	161.6
[M+K]+	241.047278	150.2
[M+H-H2O]+	185.081380	137.6
[M+HCOO]-	247.082321	163.4
[M+CH3COO]-	261.097971	185.7
[M+Na-2H]-	223.058786	143.5
[M]+	202.08357142	147.6
[M]-	202.08466858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe