CID 527305

Schembl10956340

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CCCCC1C(O1)C=CC=O

InChI

InChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3

InChIKey

JQNFKXWEJORMGJ-UHFFFAOYSA-N

Compound name

3-(3-butyloxiran-2-yl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.09938 Da
Monoisotopic Mass: 1.5
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]+	155.106656	134.6
[M+Na]+	177.088598	144.2
[M-H]-	153.092104	140.0
[M+NH4]+	172.133203	150.1
[M+K]+	193.062538	142.7
[M+H-H2O]+	137.096640	128.6
[M+HCOO]-	199.097581	157.6
[M+CH3COO]-	213.113231	180.7
[M+Na-2H]-	175.074046	141.1
[M]+	154.09883142	140.6
[M]-	154.09992858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe