CID 89705

2-methyleneundecanal

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CCCCCCCCCC(=C)C=O

InChI

InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11H,2-10H2,1H3

InChIKey

PVDIIWUJHVIZTK-UHFFFAOYSA-N

Compound name

2-methylideneundecanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 84
Patents: 182.16707 Da
Monoisotopic Mass: 4.9
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	146.6
[M+Na]+	205.15629	151.8
[M-H]-	181.15979	146.0
[M+NH4]+	200.20089	166.7
[M+K]+	221.13023	149.7
[M+H-H2O]+	165.16433	141.4
[M+HCOO]-	227.16527	168.1
[M+CH3COO]-	241.18092	186.4
[M+Na-2H]-	203.14174	149.4
[M]+	182.16652	149.6
[M]-	182.16762	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe