CID 68333

Dibutyl carbonate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCOC(=O)OCCCC

InChI

InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3

InChIKey

QLVWOKQMDLQXNN-UHFFFAOYSA-N

Compound name

dibutyl carbonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 48847
Patents: 174.1256 Da
Monoisotopic Mass: 3.0
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]+	175.132876	140.8
[M+Na]+	197.114818	147.0
[M-H]-	173.118324	140.8
[M+NH4]+	192.159423	161.4
[M+K]+	213.088758	147.4
[M+H-H2O]+	157.122860	135.7
[M+HCOO]-	219.123801	163.7
[M+CH3COO]-	233.139451	180.8
[M+Na-2H]-	195.100266	145.1
[M]+	174.12505142	146.2
[M]-	174.12614858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe