CID 102642

1519-23-9

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-5-7(3)9(11)13-10(12)8(4)6-2/h7-8H,5-6H2,1-4H3

InChIKey

WRTPVONNQPWNRH-UHFFFAOYSA-N

Compound name

2-methylbutanoyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 829
Patents: 186.1256 Da
Monoisotopic Mass: 2.7
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]+	187.132876	143.8
[M+Na]+	209.114818	149.3
[M-H]-	185.118324	143.8
[M+NH4]+	204.159423	163.6
[M+K]+	225.088758	150.1
[M+H-H2O]+	169.122860	138.9
[M+HCOO]-	231.123801	163.5
[M+CH3COO]-	245.139451	185.5
[M+Na-2H]-	207.100266	143.9
[M]+	186.12505142	146.9
[M]-	186.12614858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe