CID 5362697

2-butyloct-2-enal

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCC/C=C(/CCCC)\C=O

InChI

InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-

InChIKey

LYGMPIZYNJGJKP-BENRWUELSA-N

Compound name

(Z)-2-butyloct-2-enal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 172
Patents: 182.16707 Da
Monoisotopic Mass: 4.5
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]+	183.17435	146.7
[M+Na]+	205.15629	156.4
[M+NH4]+	200.20089	153.9
[M+K]+	221.13023	149.1
[M-H]-	181.15979	146.0
[M+Na-2H]-	203.14174	149.3
[M]+	182.16652	147.6
[M]-	182.16762	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe