CID 122640

Decanoyl acetaldehyde

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCCCC(=O)CC=O

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3

InChIKey

QBDCOUHKEVYWLO-UHFFFAOYSA-N

Compound name

3-oxododecanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 1454
Patents: 198.16199 Da
Monoisotopic Mass: 3.7
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]+	199.169266	149.8
[M+Na]+	221.151208	154.9
[M-H]-	197.154714	149.1
[M+NH4]+	216.195813	169.2
[M+K]+	237.125148	153.3
[M+H-H2O]+	181.159250	144.3
[M+HCOO]-	243.160191	171.5
[M+CH3COO]-	257.175841	188.3
[M+Na-2H]-	219.136656	152.5
[M]+	198.16144142	154.2
[M]-	198.16253858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe