CID 251070

Dimethyl butylmalonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCCCC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C9H16O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h7H,4-6H2,1-3H3

InChIKey

UVCBPUQNMGFVAA-UHFFFAOYSA-N

Compound name

dimethyl 2-butylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1209
Patents: 188.10486 Da
Monoisotopic Mass: 2.1
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]+	189.112136	142.1
[M+Na]+	211.094078	148.2
[M-H]-	187.097584	142.2
[M+NH4]+	206.138683	161.9
[M+K]+	227.068018	149.3
[M+H-H2O]+	171.102120	137.1
[M+HCOO]-	233.103061	163.4
[M+CH3COO]-	247.118711	183.6
[M+Na-2H]-	209.079526	144.0
[M]+	188.10431142	146.9
[M]-	188.10540858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe