CID 83755

Trimethyl orthovalerate

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CCCCC(OC)(OC)OC

InChI

InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3

InChIKey

XUXVVQKJULMMKX-UHFFFAOYSA-N

Compound name

1,1,1-trimethoxypentane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 973
Patents: 162.1256 Da
Monoisotopic Mass: 1.7
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]+	163.132876	136.9
[M+Na]+	185.114818	143.8
[M-H]-	161.118324	137.2
[M+NH4]+	180.159423	158.1
[M+K]+	201.088758	144.9
[M+H-H2O]+	145.122860	132.5
[M+HCOO]-	207.123801	159.3
[M+CH3COO]-	221.139451	179.6
[M+Na-2H]-	183.100266	143.8
[M]+	162.12505142	143.0
[M]-	162.12614858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe