CID 74914

Diisopentyl oxalate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CC(C)CCOC(=O)C(=O)OCCC(C)C

InChI

InChI=1S/C12H22O4/c1-9(2)5-7-15-11(13)12(14)16-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChIKey

HCUOPEBHVAVNIE-UHFFFAOYSA-N

Compound name

bis(3-methylbutyl) oxalate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 116
Patents: 230.15181 Da
Monoisotopic Mass: 3.2
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]+	231.159086	156.3
[M+Na]+	253.141028	161.0
[M-H]-	229.144534	156.0
[M+NH4]+	248.185633	174.4
[M+K]+	269.114968	161.9
[M+H-H2O]+	213.149070	150.9
[M+HCOO]-	275.150011	175.7
[M+CH3COO]-	289.165661	192.8
[M+Na-2H]-	251.126476	155.4
[M]+	230.15126142	161.6
[M]-	230.15235858	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe