CID 16552

Diethyl propylmalonate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3

InChIKey

GRRSDGHTSMJICM-UHFFFAOYSA-N

Compound name

diethyl 2-propylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2104
Patents: 202.12051 Da
Monoisotopic Mass: 2.3
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]+	203.12779	146.9
[M+Na]+	225.10973	152.5
[M-H]-	201.11323	146.8
[M+NH4]+	220.15433	166.0
[M+K]+	241.08367	153.3
[M+H-H2O]+	185.11777	141.6
[M+HCOO]-	247.11871	167.8
[M+CH3COO]-	261.13436	186.6
[M+Na-2H]-	223.09518	148.2
[M]+	202.11996	152.1
[M]-	202.12106	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe