CID 371779

Triethyl orthobutyrate

Structural Information

Molecular Formula

C₁₀H₂₂O₃

SMILES

CCCC(OCC)(OCC)OCC

InChI

InChI=1S/C10H22O3/c1-5-9-10(11-6-2,12-7-3)13-8-4/h5-9H2,1-4H3

InChIKey

KOPMZTKUZCNGFY-UHFFFAOYSA-N

Compound name

1,1,1-triethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 778
Patents: 190.15689 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]+	191.16417	144.7
[M+Na]+	213.14611	153.8
[M+NH4]+	208.19071	151.5
[M+K]+	229.12005	148.7
[M-H]-	189.14961	143.0
[M+Na-2H]-	211.13156	147.4
[M]+	190.15634	145.4
[M]-	190.15744	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe