CID 249287

Diisobutyl oxalate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CC(C)COC(=O)C(=O)OCC(C)C

InChI

InChI=1S/C10H18O4/c1-7(2)5-13-9(11)10(12)14-6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

GJRRTUSXQPXVES-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) oxalate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 433
Patents: 202.12051 Da
Monoisotopic Mass: 2.5
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	146.8
[M+Na]+	225.10973	152.3
[M-H]-	201.11323	146.9
[M+NH4]+	220.15433	166.0
[M+K]+	241.08367	153.7
[M+H-H2O]+	185.11777	141.7
[M+HCOO]-	247.11871	166.8
[M+CH3COO]-	261.13436	186.8
[M+Na-2H]-	223.09518	146.9
[M]+	202.11996	151.3
[M]-	202.12106	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe