CID 537747

4-sec-butoxy-2-butanone

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCC(C)OCCC(=O)C

InChI

InChI=1S/C8H16O2/c1-4-8(3)10-6-5-7(2)9/h8H,4-6H2,1-3H3

InChIKey

OVCAIYGWLZKIOR-UHFFFAOYSA-N

Compound name

4-butan-2-yloxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 144.11504 Da
Monoisotopic Mass: 1.1
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]+	145.12232	133.1
[M+Na]+	167.10426	139.4
[M-H]-	143.10776	133.2
[M+NH4]+	162.14886	154.7
[M+K]+	183.07820	139.9
[M+H-H2O]+	127.11230	128.4
[M+HCOO]-	189.11324	155.0
[M+CH3COO]-	203.12889	178.0
[M+Na-2H]-	165.08971	136.7
[M]+	144.11449	136.1
[M]-	144.11559	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe