CID 16306

Dibutyl oxalate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCCCOC(=O)C(=O)OCCCC

InChI

InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3

InChIKey

JKRZOJADNVOXPM-UHFFFAOYSA-N

Compound name

dibutyl oxalate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 8412
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	147.0
[M+Na]+	225.10973	152.9
[M-H]-	201.11323	146.9
[M+NH4]+	220.15433	166.4
[M+K]+	241.08367	153.3
[M+H-H2O]+	185.11777	141.7
[M+HCOO]-	247.11871	169.0
[M+CH3COO]-	261.13436	185.0
[M+Na-2H]-	223.09518	149.6
[M]+	202.11996	152.8
[M]-	202.12106	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe