CID 253228

2,2-dimethyl-3,4-octadienal

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CCCC=C=CC(C)(C)C=O

InChI

InChI=1S/C10H16O/c1-4-5-6-7-8-10(2,3)9-11/h6,8-9H,4-5H2,1-3H3

InChIKey

VSFHYKIILWBKOH-UHFFFAOYSA-N

Compound name

2,2-dimethylocta-3,4-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 152.12012 Da
Monoisotopic Mass: 2.2
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]+	153.127396	135.3
[M+Na]+	175.109338	142.5
[M-H]-	151.112844	135.5
[M+NH4]+	170.153943	156.9
[M+K]+	191.083278	140.4
[M+H-H2O]+	135.117380	131.3
[M+HCOO]-	197.118321	157.2
[M+CH3COO]-	211.133971	177.5
[M+Na-2H]-	173.094786	141.2
[M]+	152.11957142	136.9
[M]-	152.12066858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe